GENERAL INFO

Title: 000292668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180965
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: -916.150060668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6891 -3.3522 -0.6494 3.8095

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6165 -109.5654 -126.0962 -3.6070 -1.7352 -2.9243

JOB |

Energies

Energy Value Units
SCF Done: -916.150061153 Eh
Zero-point correction 0.290887 Eh
Thermal correction to Energy 0.308440 Eh
Thermal correction to Enthalpy 0.309384 Eh
Thermal correction to Gibbs Free Energy 0.243232 Eh
Sum of electronic and zero-point Energies -915.859174 Eh
Sum of electronic and thermal Energies -915.841621 Eh
Sum of electronic and thermal Enthalpies -915.840677 Eh
Sum of electronic and thermal Free Energies -915.906829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6709 3.3545 -0.6836 3.8094

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5732 -109.3797 -126.1806 -3.5182 1.5476 2.9137

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