GENERAL INFO

Title: 000297408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187110
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: -458.000507876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8497 1.1501 -0.0001 1.4299

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9867 -64.8568 -57.8150 3.2603 0.0000 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -458.000457034 Eh
Zero-point correction 0.187233 Eh
Thermal correction to Energy 0.195989 Eh
Thermal correction to Enthalpy 0.196933 Eh
Thermal correction to Gibbs Free Energy 0.153776 Eh
Sum of electronic and zero-point Energies -457.813224 Eh
Sum of electronic and thermal Energies -457.804468 Eh
Sum of electronic and thermal Enthalpies -457.803524 Eh
Sum of electronic and thermal Free Energies -457.846681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8851 1.1228 0.0000 1.4297

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7696 -65.0258 -57.8149 -2.9692 0.0004 0.0000

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