GENERAL INFO

Title: 000150594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 N 2 O 1
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: -839.878399553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7593 -0.3520 0.0000 2.7817

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9820 -104.5323 -122.6954 5.9505 -0.0025 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -839.878346079 Eh
Zero-point correction 0.266568 Eh
Thermal correction to Energy 0.282752 Eh
Thermal correction to Enthalpy 0.283696 Eh
Thermal correction to Gibbs Free Energy 0.223677 Eh
Sum of electronic and zero-point Energies -839.611778 Eh
Sum of electronic and thermal Energies -839.595594 Eh
Sum of electronic and thermal Enthalpies -839.594650 Eh
Sum of electronic and thermal Free Energies -839.654669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7705 -0.2498 0.0000 2.7817

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6544 -104.0300 -122.6942 -6.9517 -0.0025 -0.0009

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