GENERAL INFO

Title: 000275750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173413
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: -762.430108245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0687 4.0867 1.2710 4.7535

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8505 -107.9166 -97.8143 -12.5692 -3.3960 -14.7894

JOB |

Energies

Energy Value Units
SCF Done: -762.430163629 Eh
Zero-point correction 0.229098 Eh
Thermal correction to Energy 0.244604 Eh
Thermal correction to Enthalpy 0.245548 Eh
Thermal correction to Gibbs Free Energy 0.184292 Eh
Sum of electronic and zero-point Energies -762.201066 Eh
Sum of electronic and thermal Energies -762.185560 Eh
Sum of electronic and thermal Enthalpies -762.184615 Eh
Sum of electronic and thermal Free Energies -762.245871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9026 -4.0262 1.6634 4.7536

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6879 -105.1510 -101.3105 -12.6588 4.2908 14.7470

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