GENERAL INFO

Title: 000265171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O
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: -763.655150765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6564 -0.5605 -2.2880 2.8798

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3935 -110.8291 -103.1550 -5.0266 -0.8229 1.0264

JOB |

Energies

Energy Value Units
SCF Done: -763.655095542 Eh
Zero-point correction 0.253451 Eh
Thermal correction to Energy 0.269438 Eh
Thermal correction to Enthalpy 0.270382 Eh
Thermal correction to Gibbs Free Energy 0.207881 Eh
Sum of electronic and zero-point Energies -763.401645 Eh
Sum of electronic and thermal Energies -763.385658 Eh
Sum of electronic and thermal Enthalpies -763.384713 Eh
Sum of electronic and thermal Free Energies -763.447215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6557 2.3550 0.0953 2.8804

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3117 -102.1878 -111.4435 -1.8260 -0.3707 -0.5050

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