GENERAL INFO

Title: 000107085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 19 N 3 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: -516.890648858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4038 -0.7031 1.3253 2.0546

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7455 -71.4600 -67.2180 -8.3728 4.3333 -10.1095

JOB |

Energies

Energy Value Units
SCF Done: -516.890575744 Eh
Zero-point correction 0.266377 Eh
Thermal correction to Energy 0.281548 Eh
Thermal correction to Enthalpy 0.282492 Eh
Thermal correction to Gibbs Free Energy 0.223378 Eh
Sum of electronic and zero-point Energies -516.624198 Eh
Sum of electronic and thermal Energies -516.609028 Eh
Sum of electronic and thermal Enthalpies -516.608083 Eh
Sum of electronic and thermal Free Energies -516.667198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5877 -0.2737 -1.2751 2.0546

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1253 -62.8819 -70.3876 3.9374 -0.8554 10.3887

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