GENERAL INFO

Title: 000109064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 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: -833.113705527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7866 -1.2563 -0.7050 5.9632

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.0294 -131.0890 -124.0624 -10.4863 -7.5781 3.1814

JOB |

Energies

Energy Value Units
SCF Done: -833.113740202 Eh
Zero-point correction 0.439428 Eh
Thermal correction to Energy 0.460971 Eh
Thermal correction to Enthalpy 0.461915 Eh
Thermal correction to Gibbs Free Energy 0.385278 Eh
Sum of electronic and zero-point Energies -832.674313 Eh
Sum of electronic and thermal Energies -832.652769 Eh
Sum of electronic and thermal Enthalpies -832.651825 Eh
Sum of electronic and thermal Free Energies -832.728463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7677 1.4601 0.4018 5.9632

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.4909 -130.0480 -125.4818 13.5197 4.9798 4.3213

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