GENERAL INFO

Title: 000104251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 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: -591.898934073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7058 2.4273 -0.0336 2.9669

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9230 -67.5107 -88.0502 4.4672 -0.0439 -0.1756

JOB |

Energies

Energy Value Units
SCF Done: -591.898930309 Eh
Zero-point correction 0.177197 Eh
Thermal correction to Energy 0.187597 Eh
Thermal correction to Enthalpy 0.188541 Eh
Thermal correction to Gibbs Free Energy 0.141467 Eh
Sum of electronic and zero-point Energies -591.721733 Eh
Sum of electronic and thermal Energies -591.711333 Eh
Sum of electronic and thermal Enthalpies -591.710389 Eh
Sum of electronic and thermal Free Energies -591.757463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7336 -2.4078 0.0050 2.9669

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9829 -67.2713 -88.0513 -4.3024 0.0010 0.0101

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