GENERAL INFO

Title: 000056514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 1 O 3
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: -900.265076466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3386 -0.5440 1.1809 4.5293

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6799 -111.6328 -112.2114 -6.9021 2.5324 6.6398

JOB |

Energies

Energy Value Units
SCF Done: -900.265024751 Eh
Zero-point correction 0.314584 Eh
Thermal correction to Energy 0.333405 Eh
Thermal correction to Enthalpy 0.334349 Eh
Thermal correction to Gibbs Free Energy 0.266534 Eh
Sum of electronic and zero-point Energies -899.950440 Eh
Sum of electronic and thermal Energies -899.931620 Eh
Sum of electronic and thermal Enthalpies -899.930675 Eh
Sum of electronic and thermal Free Energies -899.998491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2606 0.9604 1.1990 4.5291

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3120 -112.9486 -112.3920 -7.5620 -2.0461 -6.9185

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