GENERAL INFO

Title: 000287375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N2O
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: -802.982898506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7133 0.4648 -1.2022 1.4731

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2398 -95.9540 -118.6383 11.7270 9.9324 -2.5920

JOB |

Energies

Energy Value Units
SCF Done: -802.982961247 Eh
Zero-point correction 0.283462 Eh
Thermal correction to Energy 0.299952 Eh
Thermal correction to Enthalpy 0.300897 Eh
Thermal correction to Gibbs Free Energy 0.237420 Eh
Sum of electronic and zero-point Energies -802.699499 Eh
Sum of electronic and thermal Energies -802.683009 Eh
Sum of electronic and thermal Enthalpies -802.682065 Eh
Sum of electronic and thermal Free Energies -802.745541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6375 0.6438 -1.1612 1.4729

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8785 -98.3573 -118.7880 11.4739 10.5195 -1.9927

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