GENERAL INFO

Title: 000239747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N2O
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: -687.599077786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0339 -2.5100 -0.7405 2.6172

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2602 -85.7625 -90.0402 -7.1221 -10.5805 -5.3071

JOB |

Energies

Energy Value Units
SCF Done: -687.599042340 Eh
Zero-point correction 0.242250 Eh
Thermal correction to Energy 0.257092 Eh
Thermal correction to Enthalpy 0.258036 Eh
Thermal correction to Gibbs Free Energy 0.199246 Eh
Sum of electronic and zero-point Energies -687.356793 Eh
Sum of electronic and thermal Energies -687.341951 Eh
Sum of electronic and thermal Enthalpies -687.341007 Eh
Sum of electronic and thermal Free Energies -687.399796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0233 -2.5916 -0.3638 2.6171

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9122 -87.3796 -89.5425 -7.9114 -8.7246 -6.3458

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