GENERAL INFO

Title: 000053389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 3
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: -979.359183087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9983 -0.1426 2.0025 2.2421

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2476 -135.7303 -140.7198 3.7361 -13.2719 2.8595

JOB |

Energies

Energy Value Units
SCF Done: -979.359160901 Eh
Zero-point correction 0.436557 Eh
Thermal correction to Energy 0.457601 Eh
Thermal correction to Enthalpy 0.458545 Eh
Thermal correction to Gibbs Free Energy 0.386721 Eh
Sum of electronic and zero-point Energies -978.922604 Eh
Sum of electronic and thermal Energies -978.901560 Eh
Sum of electronic and thermal Enthalpies -978.900616 Eh
Sum of electronic and thermal Free Energies -978.972440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9773 0.4812 -1.9596 2.2421

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2785 -135.8164 -140.1536 -3.8793 12.5262 2.4660

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