GENERAL INFO

Title: 000296104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16N2O2
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: -992.254405057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8033 -1.0641 -3.5756 3.8161

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2122 -125.6836 -147.8531 5.8368 -10.1675 5.5857

JOB |

Energies

Energy Value Units
SCF Done: -992.254272840 Eh
Zero-point correction 0.301529 Eh
Thermal correction to Energy 0.321868 Eh
Thermal correction to Enthalpy 0.322812 Eh
Thermal correction to Gibbs Free Energy 0.247666 Eh
Sum of electronic and zero-point Energies -991.952744 Eh
Sum of electronic and thermal Energies -991.932405 Eh
Sum of electronic and thermal Enthalpies -991.931461 Eh
Sum of electronic and thermal Free Energies -992.006607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9894 -2.0062 3.0926 3.8168

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3905 -142.7170 -128.3824 -13.1670 2.8322 8.9756

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