GENERAL INFO

Title: 000115941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93679
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: -886.368093730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.8221 4.1387 -1.6370 13.5726

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1837 -108.2598 -119.6662 12.9227 2.7622 2.3209

JOB |

Energies

Energy Value Units
SCF Done: -886.368032054 Eh
Zero-point correction 0.427253 Eh
Thermal correction to Energy 0.448080 Eh
Thermal correction to Enthalpy 0.449024 Eh
Thermal correction to Gibbs Free Energy 0.378327 Eh
Sum of electronic and zero-point Energies -885.940779 Eh
Sum of electronic and thermal Energies -885.919952 Eh
Sum of electronic and thermal Enthalpies -885.919008 Eh
Sum of electronic and thermal Free Energies -885.989705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0648 -3.7734 1.1712 12.6953

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1180 -109.5501 -119.2386 -10.6169 -4.3971 3.4067

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