GENERAL INFO

Title: 000018836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -885.972531852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4947 -3.2908 -1.2134 3.8126

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2008 -139.0050 -127.5391 4.6420 4.4553 -0.9030

JOB |

Energies

Energy Value Units
SCF Done: -885.972528161 Eh
Zero-point correction 0.409114 Eh
Thermal correction to Energy 0.431746 Eh
Thermal correction to Enthalpy 0.432690 Eh
Thermal correction to Gibbs Free Energy 0.357050 Eh
Sum of electronic and zero-point Energies -885.563414 Eh
Sum of electronic and thermal Energies -885.540783 Eh
Sum of electronic and thermal Enthalpies -885.539838 Eh
Sum of electronic and thermal Free Energies -885.615478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4942 -3.1130 1.6158 3.8124

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6839 -138.7696 -128.1245 -3.5437 4.8067 2.5227

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