GENERAL INFO

Title: 000277541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H12N2O
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: -381.879103079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2969 0.3771 0.8635 1.6030

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4833 -49.3423 -50.8207 -4.9435 2.1820 1.9513

JOB |

Energies

Energy Value Units
SCF Done: -381.879118652 Eh
Zero-point correction 0.169829 Eh
Thermal correction to Energy 0.180406 Eh
Thermal correction to Enthalpy 0.181350 Eh
Thermal correction to Gibbs Free Energy 0.133469 Eh
Sum of electronic and zero-point Energies -381.709290 Eh
Sum of electronic and thermal Energies -381.698712 Eh
Sum of electronic and thermal Enthalpies -381.697768 Eh
Sum of electronic and thermal Free Energies -381.745650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3419 0.6308 -0.6093 1.6030

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.3655 -48.4315 -51.7310 3.1889 4.2273 -0.9435

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