GENERAL INFO

Title: 000218572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13N2O
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -724.833200263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4432 2.2320 -0.0021 2.6579

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.6694 -75.3906 -100.1604 9.8915 0.3638 0.0850

JOB |

Energies

Energy Value Units
SCF Done: -724.833199170 Eh
Zero-point correction 0.238914 Eh
Thermal correction to Energy 0.252131 Eh
Thermal correction to Enthalpy 0.253075 Eh
Thermal correction to Gibbs Free Energy 0.199668 Eh
Sum of electronic and zero-point Energies -724.594285 Eh
Sum of electronic and thermal Energies -724.581068 Eh
Sum of electronic and thermal Enthalpies -724.580124 Eh
Sum of electronic and thermal Free Energies -724.633531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9363 1.9836 0.0004 2.1935

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.7669 -75.7603 -100.1621 -9.7769 0.0018 0.0003

Report data Creative Commons License
This HTML file Creative Commons License