GENERAL INFO

Title: 000269891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2O
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: -762.498367124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0100 -5.5557 -0.0010 8.1846

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3497 -110.3589 -105.9901 -16.7021 -2.6963 3.5290

JOB |

Energies

Energy Value Units
SCF Done: -762.498357250 Eh
Zero-point correction 0.231005 Eh
Thermal correction to Energy 0.245477 Eh
Thermal correction to Enthalpy 0.246421 Eh
Thermal correction to Gibbs Free Energy 0.188955 Eh
Sum of electronic and zero-point Energies -762.267352 Eh
Sum of electronic and thermal Energies -762.252881 Eh
Sum of electronic and thermal Enthalpies -762.251937 Eh
Sum of electronic and thermal Free Energies -762.309402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5896 -5.8744 1.1097 8.1844

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0210 -111.2527 -107.5965 -15.9912 0.3605 5.0153

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