GENERAL INFO

Title: 000064598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 31 N 1
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: -872.377632899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6262 -0.0684 0.8978 1.0967

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7649 -136.9595 -132.3122 2.8722 -0.7318 1.8439

JOB |

Energies

Energy Value Units
SCF Done: -872.377638576 Eh
Zero-point correction 0.473112 Eh
Thermal correction to Energy 0.493370 Eh
Thermal correction to Enthalpy 0.494314 Eh
Thermal correction to Gibbs Free Energy 0.422194 Eh
Sum of electronic and zero-point Energies -871.904527 Eh
Sum of electronic and thermal Energies -871.884269 Eh
Sum of electronic and thermal Enthalpies -871.883324 Eh
Sum of electronic and thermal Free Energies -871.955444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6373 0.8881 0.0881 1.0967

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0009 -132.1801 -136.9952 -0.7589 -2.9705 -1.6515

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