GENERAL INFO

Title: 000282325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N2O2
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: -916.122737965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7333 -2.6368 -0.7205 2.8302

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8683 -119.1839 -112.3596 -1.8651 -1.7349 -6.1116

JOB |

Energies

Energy Value Units
SCF Done: -916.122691038 Eh
Zero-point correction 0.290696 Eh
Thermal correction to Energy 0.308713 Eh
Thermal correction to Enthalpy 0.309657 Eh
Thermal correction to Gibbs Free Energy 0.242896 Eh
Sum of electronic and zero-point Energies -915.831995 Eh
Sum of electronic and thermal Energies -915.813978 Eh
Sum of electronic and thermal Enthalpies -915.813034 Eh
Sum of electronic and thermal Free Energies -915.879795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9799 -1.7400 -1.0286 2.8294

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4986 -118.7638 -113.9432 0.7839 5.2004 -4.7820

Report data Creative Commons License
This HTML file Creative Commons License