GENERAL INFO

Title: 000054347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -671.798940500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4587 0.5363 0.9908 1.8431

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9424 -84.3969 -90.4888 -3.4074 4.3957 0.7772

JOB |

Energies

Energy Value Units
SCF Done: -671.798894752 Eh
Zero-point correction 0.267670 Eh
Thermal correction to Energy 0.283825 Eh
Thermal correction to Enthalpy 0.284769 Eh
Thermal correction to Gibbs Free Energy 0.221124 Eh
Sum of electronic and zero-point Energies -671.531225 Eh
Sum of electronic and thermal Energies -671.515070 Eh
Sum of electronic and thermal Enthalpies -671.514126 Eh
Sum of electronic and thermal Free Energies -671.577771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4093 -0.4162 -1.1131 1.8434

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7570 -83.7158 -89.7647 3.0979 -4.5483 0.1298

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