GENERAL INFO

Title: 000059952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -706.103702973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6232 1.0873 0.0002 5.7273

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9280 -76.2282 -103.0555 -2.9427 -0.0007 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -706.103705818 Eh
Zero-point correction 0.196720 Eh
Thermal correction to Energy 0.207923 Eh
Thermal correction to Enthalpy 0.208867 Eh
Thermal correction to Gibbs Free Energy 0.159975 Eh
Sum of electronic and zero-point Energies -705.906986 Eh
Sum of electronic and thermal Energies -705.895783 Eh
Sum of electronic and thermal Enthalpies -705.894839 Eh
Sum of electronic and thermal Free Energies -705.943731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6135 -1.1362 0.0002 5.7273

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4168 -76.3067 -103.0555 -3.2844 0.0008 -0.0002

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