GENERAL INFO

Title: 000232773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12N2O2
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: -495.111335724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5471 -0.5955 -1.8700 2.4990

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0054 -59.7831 -59.4856 -0.8266 -11.8496 0.0694

JOB |

Energies

Energy Value Units
SCF Done: -495.111333903 Eh
Zero-point correction 0.182851 Eh
Thermal correction to Energy 0.193990 Eh
Thermal correction to Enthalpy 0.194934 Eh
Thermal correction to Gibbs Free Energy 0.144089 Eh
Sum of electronic and zero-point Energies -494.928483 Eh
Sum of electronic and thermal Energies -494.917344 Eh
Sum of electronic and thermal Enthalpies -494.916400 Eh
Sum of electronic and thermal Free Energies -494.967245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5129 -1.9751 -0.2339 2.4990

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2382 -59.8233 -59.7428 -10.9553 -4.0431 0.1371

Report data Creative Commons License
This HTML file Creative Commons License