GENERAL INFO

Title: 000255670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9NO2
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: -476.750612853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4803 -3.6471 0.0006 3.6786

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7036 -58.9437 -61.2638 1.2092 -0.0008 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -476.750616912 Eh
Zero-point correction 0.150703 Eh
Thermal correction to Energy 0.160443 Eh
Thermal correction to Enthalpy 0.161387 Eh
Thermal correction to Gibbs Free Energy 0.114773 Eh
Sum of electronic and zero-point Energies -476.599913 Eh
Sum of electronic and thermal Energies -476.590174 Eh
Sum of electronic and thermal Enthalpies -476.589230 Eh
Sum of electronic and thermal Free Energies -476.635844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5654 -3.6348 -0.0006 3.6785

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8340 -59.1994 -61.2639 -0.3257 -0.0008 0.0021

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