GENERAL INFO

Title: 000082104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52477
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: -476.502067976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9308 -2.7308 0.0004 10.2994

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9684 -53.8138 -68.0217 4.2230 0.0000 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -476.502069527 Eh
Zero-point correction 0.137632 Eh
Thermal correction to Energy 0.145660 Eh
Thermal correction to Enthalpy 0.146604 Eh
Thermal correction to Gibbs Free Energy 0.104777 Eh
Sum of electronic and zero-point Energies -476.364438 Eh
Sum of electronic and thermal Energies -476.356409 Eh
Sum of electronic and thermal Enthalpies -476.355465 Eh
Sum of electronic and thermal Free Energies -476.397292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0092 2.4267 0.0004 10.2992

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6346 -53.5791 -68.0222 3.9845 -0.0003 0.0005

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