GENERAL INFO

Title: 000245100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148707
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: -763.746243666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1397 -3.1065 -0.6656 3.1801

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8833 -95.8252 -108.0416 20.0891 0.6458 0.1971

JOB |

Energies

Energy Value Units
SCF Done: -763.746240612 Eh
Zero-point correction 0.254259 Eh
Thermal correction to Energy 0.269143 Eh
Thermal correction to Enthalpy 0.270088 Eh
Thermal correction to Gibbs Free Energy 0.212048 Eh
Sum of electronic and zero-point Energies -763.491982 Eh
Sum of electronic and thermal Energies -763.477097 Eh
Sum of electronic and thermal Enthalpies -763.476153 Eh
Sum of electronic and thermal Free Energies -763.534193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1493 -3.0910 0.7319 3.1800

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7921 -95.7473 -108.0426 -19.7044 0.9894 -0.4447

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