GENERAL INFO

Title: 000037674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 32 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: -1003.73921953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1294 -1.4393 -1.5945 3.0246

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2922 -151.1500 -150.5870 -3.2404 1.5033 -1.3666

JOB |

Energies

Energy Value Units
SCF Done: -1003.73923977 Eh
Zero-point correction 0.495397 Eh
Thermal correction to Energy 0.520944 Eh
Thermal correction to Enthalpy 0.521888 Eh
Thermal correction to Gibbs Free Energy 0.437203 Eh
Sum of electronic and zero-point Energies -1003.243843 Eh
Sum of electronic and thermal Energies -1003.218296 Eh
Sum of electronic and thermal Enthalpies -1003.217352 Eh
Sum of electronic and thermal Free Energies -1003.302036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0413 -1.4311 1.7119 3.0241

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5515 -151.0083 -150.9744 3.3809 1.5060 1.6161

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