GENERAL INFO

Title: 000011374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7269
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: -476.508690796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3026 -0.5728 -0.0001 1.4230

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9458 -61.1927 -67.8891 -12.1721 0.0004 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -476.508690093 Eh
Zero-point correction 0.136407 Eh
Thermal correction to Energy 0.144487 Eh
Thermal correction to Enthalpy 0.145431 Eh
Thermal correction to Gibbs Free Energy 0.103658 Eh
Sum of electronic and zero-point Energies -476.372283 Eh
Sum of electronic and thermal Energies -476.364203 Eh
Sum of electronic and thermal Enthalpies -476.363259 Eh
Sum of electronic and thermal Free Energies -476.405032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3015 -0.5753 0.0001 1.4230

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0754 -61.2557 -67.8890 12.2075 0.0004 0.0000

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