GENERAL INFO

Title: 000161200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 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: -886.367858995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.0704 3.8417 -2.0658 18.5894

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.7320 -113.3985 -118.0505 12.3947 -1.3013 2.5185

JOB |

Energies

Energy Value Units
SCF Done: -886.367879493 Eh
Zero-point correction 0.427478 Eh
Thermal correction to Energy 0.448578 Eh
Thermal correction to Enthalpy 0.449522 Eh
Thermal correction to Gibbs Free Energy 0.375232 Eh
Sum of electronic and zero-point Energies -885.940401 Eh
Sum of electronic and thermal Energies -885.919302 Eh
Sum of electronic and thermal Enthalpies -885.918357 Eh
Sum of electronic and thermal Free Energies -885.992647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.1179 -3.6768 1.6965 17.5903

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.9720 -113.2837 -118.4457 -11.5663 -1.0613 2.7734

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