GENERAL INFO

Title: 000181317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -927.682053358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7631 -0.9885 0.0056 4.8646

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4472 -135.1871 -145.5335 7.0897 -0.0192 -0.0435

JOB |

Energies

Energy Value Units
SCF Done: -927.682050578 Eh
Zero-point correction 0.482210 Eh
Thermal correction to Energy 0.508390 Eh
Thermal correction to Enthalpy 0.509334 Eh
Thermal correction to Gibbs Free Energy 0.422634 Eh
Sum of electronic and zero-point Energies -927.199840 Eh
Sum of electronic and thermal Energies -927.173661 Eh
Sum of electronic and thermal Enthalpies -927.172716 Eh
Sum of electronic and thermal Free Energies -927.259417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7710 -0.9496 -0.0021 4.8646

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0759 -135.0248 -145.5337 -7.1202 0.0010 0.0101

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