GENERAL INFO

Title: 000245736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152208
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: -762.504458376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3545 4.5601 -1.3680 5.8239

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2278 -104.4066 -110.5644 7.2893 -0.3609 3.4451

JOB |

Energies

Energy Value Units
SCF Done: -762.504454743 Eh
Zero-point correction 0.232426 Eh
Thermal correction to Energy 0.246594 Eh
Thermal correction to Enthalpy 0.247538 Eh
Thermal correction to Gibbs Free Energy 0.190146 Eh
Sum of electronic and zero-point Energies -762.272029 Eh
Sum of electronic and thermal Energies -762.257860 Eh
Sum of electronic and thermal Enthalpies -762.256916 Eh
Sum of electronic and thermal Free Energies -762.314308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3969 -4.5242 1.3825 5.8240

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2238 -104.2692 -110.6282 -7.3777 0.6376 3.3501

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