GENERAL INFO

Title: 000000938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 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: -436.297231778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1372 0.9101 -0.0002 0.9204

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7329 -53.3099 -53.0643 12.5101 -0.0004 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -436.297240283 Eh
Zero-point correction 0.100452 Eh
Thermal correction to Energy 0.107693 Eh
Thermal correction to Enthalpy 0.108637 Eh
Thermal correction to Gibbs Free Energy 0.068221 Eh
Sum of electronic and zero-point Energies -436.196788 Eh
Sum of electronic and thermal Energies -436.189547 Eh
Sum of electronic and thermal Enthalpies -436.188603 Eh
Sum of electronic and thermal Free Energies -436.229019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1741 0.9037 0.0002 0.9204

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7014 -54.2962 -53.0644 -12.2354 -0.0004 -0.0002

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