GENERAL INFO

Title: 000021772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 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: -869.962591130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3985 0.1899 0.3870 1.4634

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2003 -130.3126 -124.3482 -2.4045 -1.4641 -3.1318

JOB |

Energies

Energy Value Units
SCF Done: -869.962558280 Eh
Zero-point correction 0.424396 Eh
Thermal correction to Energy 0.445561 Eh
Thermal correction to Enthalpy 0.446506 Eh
Thermal correction to Gibbs Free Energy 0.372881 Eh
Sum of electronic and zero-point Energies -869.538163 Eh
Sum of electronic and thermal Energies -869.516997 Eh
Sum of electronic and thermal Enthalpies -869.516053 Eh
Sum of electronic and thermal Free Energies -869.589677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3981 -0.2378 -0.3615 1.4636

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4768 -130.1471 -124.7315 2.5432 1.3683 -3.5501

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