GENERAL INFO

Title: 000256763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N2O2
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: -878.099967685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -0.0013 0.0014 0.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7950 -104.9653 -120.6380 -4.2381 1.4410 4.2072

JOB |

Energies

Energy Value Units
SCF Done: -878.099951746 Eh
Zero-point correction 0.284631 Eh
Thermal correction to Energy 0.302040 Eh
Thermal correction to Enthalpy 0.302984 Eh
Thermal correction to Gibbs Free Energy 0.239214 Eh
Sum of electronic and zero-point Energies -877.815321 Eh
Sum of electronic and thermal Energies -877.797912 Eh
Sum of electronic and thermal Enthalpies -877.796968 Eh
Sum of electronic and thermal Free Energies -877.860738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -0.0012 0.0014 0.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7317 -104.7819 -120.8850 -4.2403 1.5182 3.7711

Report data Creative Commons License
This HTML file Creative Commons License