GENERAL INFO

Title: 000049841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 4 O 1
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: -762.495111218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8037 4.3004 -2.3051 7.5822

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7697 -107.3579 -99.5577 11.0478 -4.3346 0.1715

JOB |

Energies

Energy Value Units
SCF Done: -762.495101564 Eh
Zero-point correction 0.313934 Eh
Thermal correction to Energy 0.332176 Eh
Thermal correction to Enthalpy 0.333120 Eh
Thermal correction to Gibbs Free Energy 0.265921 Eh
Sum of electronic and zero-point Energies -762.181168 Eh
Sum of electronic and thermal Energies -762.162926 Eh
Sum of electronic and thermal Enthalpies -762.161982 Eh
Sum of electronic and thermal Free Energies -762.229181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7856 4.2666 2.4113 7.5823

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0689 -107.8114 -99.0690 -10.1505 -4.7540 0.4176

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