GENERAL INFO

Title: 000042442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -553.783136103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0315 0.5599 -1.4572 4.3232

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9102 -69.4977 -78.4106 -7.8559 1.8693 1.1565

JOB |

Energies

Energy Value Units
SCF Done: -553.783148992 Eh
Zero-point correction 0.168650 Eh
Thermal correction to Energy 0.179437 Eh
Thermal correction to Enthalpy 0.180381 Eh
Thermal correction to Gibbs Free Energy 0.132071 Eh
Sum of electronic and zero-point Energies -553.614499 Eh
Sum of electronic and thermal Energies -553.603712 Eh
Sum of electronic and thermal Enthalpies -553.602768 Eh
Sum of electronic and thermal Free Energies -553.651078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0386 0.6664 1.3913 4.3232

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3759 -70.0632 -78.3627 8.6582 1.7480 -1.0745

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