GENERAL INFO

Title: 000030386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20844
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: -476.505504339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3732 0.6750 -0.0247 1.5303

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1284 -51.1943 -67.8317 7.7198 -0.1581 -0.2977

JOB |

Energies

Energy Value Units
SCF Done: -476.505521956 Eh
Zero-point correction 0.136389 Eh
Thermal correction to Energy 0.144591 Eh
Thermal correction to Enthalpy 0.145535 Eh
Thermal correction to Gibbs Free Energy 0.103477 Eh
Sum of electronic and zero-point Energies -476.369133 Eh
Sum of electronic and thermal Energies -476.360931 Eh
Sum of electronic and thermal Enthalpies -476.359987 Eh
Sum of electronic and thermal Free Energies -476.402045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3954 0.6282 -0.0001 1.5303

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7317 -50.7437 -67.8374 7.1115 -0.0001 -0.0031

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