GENERAL INFO

Title: 000015056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 31 N 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: -834.316694975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8603 0.5494 0.8795 1.3474

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2636 -127.2630 -130.9772 -4.8702 -5.6134 -1.8742

JOB |

Energies

Energy Value Units
SCF Done: -834.316601813 Eh
Zero-point correction 0.463946 Eh
Thermal correction to Energy 0.485615 Eh
Thermal correction to Enthalpy 0.486559 Eh
Thermal correction to Gibbs Free Energy 0.415496 Eh
Sum of electronic and zero-point Energies -833.852656 Eh
Sum of electronic and thermal Energies -833.830987 Eh
Sum of electronic and thermal Enthalpies -833.830043 Eh
Sum of electronic and thermal Free Energies -833.901106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8789 0.4858 0.8980 1.3472

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0909 -127.3648 -131.1685 -4.4454 -5.6293 -1.8771

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