GENERAL INFO

Title: 000250864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2O
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: -726.785212152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3378 0.6578 -0.1949 1.5035

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6674 -102.5568 -95.6670 3.1696 1.9026 0.6648

JOB |

Energies

Energy Value Units
SCF Done: -726.785220791 Eh
Zero-point correction 0.268970 Eh
Thermal correction to Energy 0.284668 Eh
Thermal correction to Enthalpy 0.285612 Eh
Thermal correction to Gibbs Free Energy 0.222765 Eh
Sum of electronic and zero-point Energies -726.516251 Eh
Sum of electronic and thermal Energies -726.500553 Eh
Sum of electronic and thermal Enthalpies -726.499608 Eh
Sum of electronic and thermal Free Energies -726.562456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3336 0.6863 -0.1057 1.5036

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6590 -101.7907 -96.4469 -2.1801 3.0278 2.2701

Report data Creative Commons License
This HTML file Creative Commons License