GENERAL INFO

Title: 000258540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160941
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: -476.717328657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9757 -0.5799 -0.5052 1.2424

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3744 -56.3865 -62.3144 -8.1359 1.8053 1.2051

JOB |

Energies

Energy Value Units
SCF Done: -476.717326181 Eh
Zero-point correction 0.150650 Eh
Thermal correction to Energy 0.159939 Eh
Thermal correction to Enthalpy 0.160883 Eh
Thermal correction to Gibbs Free Energy 0.115724 Eh
Sum of electronic and zero-point Energies -476.566676 Eh
Sum of electronic and thermal Energies -476.557387 Eh
Sum of electronic and thermal Enthalpies -476.556443 Eh
Sum of electronic and thermal Free Energies -476.601603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9316 -0.8196 -0.0608 1.2423

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1514 -58.4339 -61.1017 4.1177 6.6381 2.4669

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