GENERAL INFO

Title: 000121020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -513.615571796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5985 4.4072 -0.0760 5.6902

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7083 -55.4592 -65.9362 -11.7769 0.4636 -0.0291

JOB |

Energies

Energy Value Units
SCF Done: -513.615571085 Eh
Zero-point correction 0.136108 Eh
Thermal correction to Energy 0.144625 Eh
Thermal correction to Enthalpy 0.145569 Eh
Thermal correction to Gibbs Free Energy 0.101751 Eh
Sum of electronic and zero-point Energies -513.479463 Eh
Sum of electronic and thermal Energies -513.470946 Eh
Sum of electronic and thermal Enthalpies -513.470002 Eh
Sum of electronic and thermal Free Energies -513.513820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5640 4.4355 0.0578 5.6902

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1056 -55.8837 -65.9357 11.7165 0.4219 -0.0095

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