GENERAL INFO

Title: 000249661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20N2O
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: -653.080131779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8916 -0.1114 -0.0412 0.8994

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3158 -87.1542 -88.1019 -1.6841 -1.7590 0.4544

JOB |

Energies

Energy Value Units
SCF Done: -653.080077535 Eh
Zero-point correction 0.301272 Eh
Thermal correction to Energy 0.317503 Eh
Thermal correction to Enthalpy 0.318447 Eh
Thermal correction to Gibbs Free Energy 0.257927 Eh
Sum of electronic and zero-point Energies -652.778805 Eh
Sum of electronic and thermal Energies -652.762575 Eh
Sum of electronic and thermal Enthalpies -652.761630 Eh
Sum of electronic and thermal Free Energies -652.822150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8966 0.0731 -0.0137 0.8997

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1509 -87.2829 -88.3675 2.4790 2.2758 0.1685

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