GENERAL INFO

Title: 000208936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -693.295434195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1834 3.6029 -1.8727 4.0646

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2550 -111.5043 -102.3585 -1.5344 2.8426 0.9357

JOB |

Energies

Energy Value Units
SCF Done: -693.295415882 Eh
Zero-point correction 0.334765 Eh
Thermal correction to Energy 0.353476 Eh
Thermal correction to Enthalpy 0.354420 Eh
Thermal correction to Gibbs Free Energy 0.288379 Eh
Sum of electronic and zero-point Energies -692.960651 Eh
Sum of electronic and thermal Energies -692.941940 Eh
Sum of electronic and thermal Enthalpies -692.940996 Eh
Sum of electronic and thermal Free Energies -693.007037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2063 3.4492 2.1409 4.0649

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3528 -111.6749 -102.5977 0.5297 2.6757 -1.8297

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