GENERAL INFO

Title: 000018037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 35 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -891.150321500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1630 1.0007 0.8922 12.2367

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1909 -113.2599 -121.8323 -1.7783 -4.7247 0.7641

JOB |

Energies

Energy Value Units
SCF Done: -891.150350961 Eh
Zero-point correction 0.516449 Eh
Thermal correction to Energy 0.540379 Eh
Thermal correction to Enthalpy 0.541323 Eh
Thermal correction to Gibbs Free Energy 0.461792 Eh
Sum of electronic and zero-point Energies -890.633902 Eh
Sum of electronic and thermal Energies -890.609972 Eh
Sum of electronic and thermal Enthalpies -890.609028 Eh
Sum of electronic and thermal Free Energies -890.688559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1890 -2.5696 0.2482 11.4829

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8361 -111.9175 -122.2453 -7.5725 1.5338 0.4312

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