GENERAL INFO

Title: 000043856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 2
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: -576.767288094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2666 1.6262 1.5026 2.5508

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6369 -78.6227 -82.8568 6.3387 -1.3435 -1.1550

JOB |

Energies

Energy Value Units
SCF Done: -576.767206885 Eh
Zero-point correction 0.273950 Eh
Thermal correction to Energy 0.289383 Eh
Thermal correction to Enthalpy 0.290327 Eh
Thermal correction to Gibbs Free Energy 0.229117 Eh
Sum of electronic and zero-point Energies -576.493256 Eh
Sum of electronic and thermal Energies -576.477824 Eh
Sum of electronic and thermal Enthalpies -576.476879 Eh
Sum of electronic and thermal Free Energies -576.538090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1834 -1.7966 -1.3709 2.5510

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7453 -79.0299 -82.9774 -5.8752 2.5005 -1.2910

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