GENERAL INFO

Title: 000205982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124418
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: -476.750258599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6365 3.2888 -0.2002 3.3558

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9956 -57.1131 -61.0643 5.4574 -0.2334 -0.1804

JOB |

Energies

Energy Value Units
SCF Done: -476.750258463 Eh
Zero-point correction 0.149744 Eh
Thermal correction to Energy 0.160136 Eh
Thermal correction to Enthalpy 0.161080 Eh
Thermal correction to Gibbs Free Energy 0.112980 Eh
Sum of electronic and zero-point Energies -476.600515 Eh
Sum of electronic and thermal Energies -476.590123 Eh
Sum of electronic and thermal Enthalpies -476.589178 Eh
Sum of electronic and thermal Free Energies -476.637278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5609 -3.3088 -0.0008 3.3560

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6689 -57.3888 -61.0724 4.9893 0.0052 0.0039

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