GENERAL INFO

Title: 000015155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 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: -476.751064617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1723 1.5091 -0.0018 2.6450

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0907 -64.5413 -56.7475 9.7578 0.0013 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -476.751065796 Eh
Zero-point correction 0.151735 Eh
Thermal correction to Energy 0.160524 Eh
Thermal correction to Enthalpy 0.161468 Eh
Thermal correction to Gibbs Free Energy 0.116742 Eh
Sum of electronic and zero-point Energies -476.599330 Eh
Sum of electronic and thermal Energies -476.590542 Eh
Sum of electronic and thermal Enthalpies -476.589598 Eh
Sum of electronic and thermal Free Energies -476.634324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1851 -1.4904 -0.0013 2.6450

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1427 -64.7895 -56.7475 9.6356 -0.0023 -0.0019

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