GENERAL INFO

Title: 000070581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 N 2 O 2
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: -954.264831093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2971 -3.2748 1.2562 3.5200

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2124 -132.0060 -133.2865 -0.0620 -1.5639 -7.2441

JOB |

Energies

Energy Value Units
SCF Done: -954.264827448 Eh
Zero-point correction 0.301408 Eh
Thermal correction to Energy 0.318559 Eh
Thermal correction to Enthalpy 0.319504 Eh
Thermal correction to Gibbs Free Energy 0.257128 Eh
Sum of electronic and zero-point Energies -953.963420 Eh
Sum of electronic and thermal Energies -953.946268 Eh
Sum of electronic and thermal Enthalpies -953.945324 Eh
Sum of electronic and thermal Free Energies -954.007699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2818 -3.2792 -1.2481 3.5200

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2067 -132.0313 -133.3105 0.1232 -1.5565 7.2475

Report data Creative Commons License
This HTML file Creative Commons License