GENERAL INFO

Title: 000148175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 N 1 O 1
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: -476.447391227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3532 -1.4306 2.5644 2.9576

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8399 -59.9995 -67.8802 -7.6450 -5.5091 -3.0394

JOB |

Energies

Energy Value Units
SCF Done: -476.447400365 Eh
Zero-point correction 0.136035 Eh
Thermal correction to Energy 0.143791 Eh
Thermal correction to Enthalpy 0.144735 Eh
Thermal correction to Gibbs Free Energy 0.103513 Eh
Sum of electronic and zero-point Energies -476.311365 Eh
Sum of electronic and thermal Energies -476.303609 Eh
Sum of electronic and thermal Enthalpies -476.302665 Eh
Sum of electronic and thermal Free Energies -476.343888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3724 -1.5378 -2.4989 2.9577

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3018 -60.1601 -68.1891 7.2590 -5.5593 2.8918

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