GENERAL INFO

Title: 000239159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N2O
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: -573.377464560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8742 0.3686 0.1776 3.8957

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7615 -68.4298 -82.5107 1.3270 0.5776 0.9716

JOB |

Energies

Energy Value Units
SCF Done: -573.377473764 Eh
Zero-point correction 0.222236 Eh
Thermal correction to Energy 0.236078 Eh
Thermal correction to Enthalpy 0.237022 Eh
Thermal correction to Gibbs Free Energy 0.181490 Eh
Sum of electronic and zero-point Energies -573.155238 Eh
Sum of electronic and thermal Energies -573.141396 Eh
Sum of electronic and thermal Enthalpies -573.140452 Eh
Sum of electronic and thermal Free Energies -573.195983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8800 0.3508 -0.0015 3.8959

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8726 -68.3731 -82.5834 1.3594 -0.0206 0.0000

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