GENERAL INFO

Title: 000128480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 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: -901.345091241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7374 -0.2788 -1.0170 2.9335

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0957 -114.7597 -118.9646 14.0510 14.5685 11.0907

JOB |

Energies

Energy Value Units
SCF Done: -901.345132204 Eh
Zero-point correction 0.323438 Eh
Thermal correction to Energy 0.343843 Eh
Thermal correction to Enthalpy 0.344787 Eh
Thermal correction to Gibbs Free Energy 0.275007 Eh
Sum of electronic and zero-point Energies -901.021694 Eh
Sum of electronic and thermal Energies -901.001289 Eh
Sum of electronic and thermal Enthalpies -901.000345 Eh
Sum of electronic and thermal Free Energies -901.070125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7395 -0.8815 0.5689 2.9335

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7377 -106.3873 -128.0447 -20.3951 0.0353 1.9956

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