GENERAL INFO

Title: 000274264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N2O2
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: -954.259637911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9913 -1.7812 -0.0604 2.0394

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9565 -109.0956 -132.8227 5.3768 5.2126 2.7444

JOB |

Energies

Energy Value Units
SCF Done: -954.259650542 Eh
Zero-point correction 0.298091 Eh
Thermal correction to Energy 0.317206 Eh
Thermal correction to Enthalpy 0.318150 Eh
Thermal correction to Gibbs Free Energy 0.247545 Eh
Sum of electronic and zero-point Energies -953.961559 Eh
Sum of electronic and thermal Energies -953.942445 Eh
Sum of electronic and thermal Enthalpies -953.941501 Eh
Sum of electronic and thermal Free Energies -954.012105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7319 1.8931 0.2032 2.0398

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8808 -110.0839 -133.5634 -4.6789 -1.2162 2.3958

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