GENERAL INFO

Title: 000245517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12N2O
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: -457.987274953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0333 -4.0386 -0.1206 4.0405

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1838 -69.8781 -60.3709 0.1342 -0.3654 -0.3048

JOB |

Energies

Energy Value Units
SCF Done: -457.987255682 Eh
Zero-point correction 0.182044 Eh
Thermal correction to Energy 0.193096 Eh
Thermal correction to Enthalpy 0.194041 Eh
Thermal correction to Gibbs Free Energy 0.145055 Eh
Sum of electronic and zero-point Energies -457.805211 Eh
Sum of electronic and thermal Energies -457.794159 Eh
Sum of electronic and thermal Enthalpies -457.793215 Eh
Sum of electronic and thermal Free Energies -457.842201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0044 4.0408 0.0048 4.0408

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4489 -68.3375 -60.0952 0.0022 1.7425 -0.0054

Report data Creative Commons License
This HTML file Creative Commons License