GENERAL INFO

Title: 000129135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67337
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: -513.547038556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6486 4.0601 2.1503 5.3031

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9227 -65.5578 -65.8710 6.7132 -9.6283 1.5777

JOB |

Energies

Energy Value Units
SCF Done: -513.547044569 Eh
Zero-point correction 0.130487 Eh
Thermal correction to Energy 0.140865 Eh
Thermal correction to Enthalpy 0.141809 Eh
Thermal correction to Gibbs Free Energy 0.093236 Eh
Sum of electronic and zero-point Energies -513.416558 Eh
Sum of electronic and thermal Energies -513.406180 Eh
Sum of electronic and thermal Enthalpies -513.405235 Eh
Sum of electronic and thermal Free Energies -513.453808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5781 -3.4233 3.1233 5.3029

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0081 -67.4153 -66.9759 7.8064 7.3154 -1.7848

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