GENERAL INFO

Title: 000254947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156943
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: -458.072936871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1718 0.3342 -0.6711 0.7691

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4793 -76.6658 -56.9548 6.0885 -3.9553 -6.0858

JOB |

Energies

Energy Value Units
SCF Done: -458.072956533 Eh
Zero-point correction 0.183315 Eh
Thermal correction to Energy 0.194998 Eh
Thermal correction to Enthalpy 0.195942 Eh
Thermal correction to Gibbs Free Energy 0.144693 Eh
Sum of electronic and zero-point Energies -457.889642 Eh
Sum of electronic and thermal Energies -457.877958 Eh
Sum of electronic and thermal Enthalpies -457.877014 Eh
Sum of electronic and thermal Free Energies -457.928263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2264 -0.3425 0.6505 0.7692

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7187 -78.3528 -54.8710 -2.3419 4.7796 -5.4095

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