GENERAL INFO

Title: 000076437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -551.610372088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8003 5.5559 1.6621 5.8542

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8314 -73.8873 -71.0450 6.5961 1.8017 5.9765

JOB |

Energies

Energy Value Units
SCF Done: -551.610378519 Eh
Zero-point correction 0.139767 Eh
Thermal correction to Energy 0.149184 Eh
Thermal correction to Enthalpy 0.150128 Eh
Thermal correction to Gibbs Free Energy 0.105248 Eh
Sum of electronic and zero-point Energies -551.470612 Eh
Sum of electronic and thermal Energies -551.461194 Eh
Sum of electronic and thermal Enthalpies -551.460250 Eh
Sum of electronic and thermal Free Energies -551.505130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4886 -5.6205 1.5631 5.8542

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1118 -74.7833 -71.3372 5.5145 -1.9150 -5.7306

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