GENERAL INFO

Title: 000254945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156945
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: -458.071817386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5518 -0.3149 -1.6845 1.8004

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2694 -69.3245 -60.4767 12.3085 4.3325 3.3025

JOB |

Energies

Energy Value Units
SCF Done: -458.071802902 Eh
Zero-point correction 0.182796 Eh
Thermal correction to Energy 0.194511 Eh
Thermal correction to Enthalpy 0.195455 Eh
Thermal correction to Gibbs Free Energy 0.144624 Eh
Sum of electronic and zero-point Energies -457.889007 Eh
Sum of electronic and thermal Energies -457.877292 Eh
Sum of electronic and thermal Enthalpies -457.876348 Eh
Sum of electronic and thermal Free Energies -457.927179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6512 0.3682 -1.6376 1.8004

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5670 -72.1772 -58.6112 11.0839 -4.7707 -3.4677

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