GENERAL INFO

Title: 000064322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 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: -887.198024318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7576 -0.0583 -0.1862 2.7645

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4599 -125.1522 -138.0585 0.1762 0.9435 -1.4020

JOB |

Energies

Energy Value Units
SCF Done: -887.197871682 Eh
Zero-point correction 0.441781 Eh
Thermal correction to Energy 0.459881 Eh
Thermal correction to Enthalpy 0.460825 Eh
Thermal correction to Gibbs Free Energy 0.394695 Eh
Sum of electronic and zero-point Energies -886.756090 Eh
Sum of electronic and thermal Energies -886.737991 Eh
Sum of electronic and thermal Enthalpies -886.737047 Eh
Sum of electronic and thermal Free Energies -886.803177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7606 -0.0220 0.1434 2.7644

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0275 -125.0163 -138.2327 -0.0899 0.9383 -0.3902

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