GENERAL INFO

Title: 000243981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147283
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: -763.669665738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0309 2.4923 0.0141 3.9240

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6532 -96.7706 -109.5189 -13.1255 -0.4320 0.4801

JOB |

Energies

Energy Value Units
SCF Done: -763.669664855 Eh
Zero-point correction 0.251035 Eh
Thermal correction to Energy 0.267169 Eh
Thermal correction to Enthalpy 0.268113 Eh
Thermal correction to Gibbs Free Energy 0.205116 Eh
Sum of electronic and zero-point Energies -763.418630 Eh
Sum of electronic and thermal Energies -763.402496 Eh
Sum of electronic and thermal Enthalpies -763.401551 Eh
Sum of electronic and thermal Free Energies -763.464548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0580 -2.4589 0.0048 3.9240

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9999 -96.5465 -109.5350 -12.8132 -0.0071 0.0104

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