GENERAL INFO

Title: 000079473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 2 O 1
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: -653.080776857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9784 -0.1937 0.0286 0.9978

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3344 -82.2489 -92.0343 -2.3166 -0.0222 -4.1677

JOB |

Energies

Energy Value Units
SCF Done: -653.080782516 Eh
Zero-point correction 0.299535 Eh
Thermal correction to Energy 0.316461 Eh
Thermal correction to Enthalpy 0.317405 Eh
Thermal correction to Gibbs Free Energy 0.254380 Eh
Sum of electronic and zero-point Energies -652.781248 Eh
Sum of electronic and thermal Energies -652.764322 Eh
Sum of electronic and thermal Enthalpies -652.763378 Eh
Sum of electronic and thermal Free Energies -652.826403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9761 -0.2035 -0.0382 0.9978

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3842 -82.2424 -92.0478 2.0947 -0.0028 4.1723

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