GENERAL INFO

Title: 000152617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98647
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -885.482257655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0444 5.8283 0.0099 5.8285

Quadrupole moment

XX YY ZZ XY XZ YZ
134.1734 -88.0113 -122.5551 -1.0833 0.3551 0.0686

JOB |

Energies

Energy Value Units
SCF Done: -885.482254436 Eh
Zero-point correction 0.417514 Eh
Thermal correction to Energy 0.438280 Eh
Thermal correction to Enthalpy 0.439224 Eh
Thermal correction to Gibbs Free Energy 0.369598 Eh
Sum of electronic and zero-point Energies -885.064741 Eh
Sum of electronic and thermal Energies -885.043975 Eh
Sum of electronic and thermal Enthalpies -885.043031 Eh
Sum of electronic and thermal Free Energies -885.112656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 -4.8567 -0.0007 4.8567

Quadrupole moment

XX YY ZZ XY XZ YZ
134.1789 -89.0971 -122.5557 -0.2535 0.0038 0.0010

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