GENERAL INFO

Title: 000209437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19NO2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -939.406555440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1117 1.7926 -0.7464 1.9449

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5653 -126.5854 -123.9642 7.1910 6.6936 -4.5213

JOB |

Energies

Energy Value Units
SCF Done: -939.406571822 Eh
Zero-point correction 0.333546 Eh
Thermal correction to Energy 0.352975 Eh
Thermal correction to Enthalpy 0.353919 Eh
Thermal correction to Gibbs Free Energy 0.283284 Eh
Sum of electronic and zero-point Energies -939.073025 Eh
Sum of electronic and thermal Energies -939.053597 Eh
Sum of electronic and thermal Enthalpies -939.052653 Eh
Sum of electronic and thermal Free Energies -939.123287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0188 1.8550 -0.5828 1.9444

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0771 -126.1960 -124.7407 5.5636 7.3130 -4.8888

JOB |

Energies

Energy Value Units
SCF Done: -939.406571822 Eh
Zero-point correction 0.333546 Eh
Thermal correction to Energy 0.352975 Eh
Thermal correction to Enthalpy 0.353919 Eh
Thermal correction to Gibbs Free Energy 0.283284 Eh
Sum of electronic and zero-point Energies -939.073025 Eh
Sum of electronic and thermal Energies -939.053597 Eh
Sum of electronic and thermal Enthalpies -939.052653 Eh
Sum of electronic and thermal Free Energies -939.123287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0188 1.8550 -0.5828 1.9444

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0771 -126.1960 -124.7407 5.5636 7.3130 -4.8888

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