GENERAL INFO

Title: 000175012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 25 N 5 O 2
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: -895.329765798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9862 -2.0027 -2.0705 3.4990

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9602 -119.9618 -123.5714 7.2333 -4.1087 6.5545

JOB |

Energies

Energy Value Units
SCF Done: -895.329678118 Eh
Zero-point correction 0.378538 Eh
Thermal correction to Energy 0.399984 Eh
Thermal correction to Enthalpy 0.400928 Eh
Thermal correction to Gibbs Free Energy 0.326283 Eh
Sum of electronic and zero-point Energies -894.951140 Eh
Sum of electronic and thermal Energies -894.929695 Eh
Sum of electronic and thermal Enthalpies -894.928750 Eh
Sum of electronic and thermal Free Energies -895.003395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0159 3.4523 0.5708 3.4992

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9587 -106.3853 -126.4767 -6.2811 8.7190 -4.6432

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