GENERAL INFO

Title: 000026403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16978
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: -551.633837064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0768 1.9345 3.4533 5.0134

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0062 -72.8627 -65.9206 -4.7966 -9.9900 -0.0466

JOB |

Energies

Energy Value Units
SCF Done: -551.633852567 Eh
Zero-point correction 0.138059 Eh
Thermal correction to Energy 0.147811 Eh
Thermal correction to Enthalpy 0.148755 Eh
Thermal correction to Gibbs Free Energy 0.101875 Eh
Sum of electronic and zero-point Energies -551.495793 Eh
Sum of electronic and thermal Energies -551.486042 Eh
Sum of electronic and thermal Enthalpies -551.485097 Eh
Sum of electronic and thermal Free Energies -551.531977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7237 -4.1757 -0.5320 5.0138

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0510 -71.2227 -69.9184 10.6178 2.4377 3.8748

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