GENERAL INFO

Title: 000004905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -908.401409785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8369 2.0094 0.6583 10.0616

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0784 -111.2365 -120.6869 5.4472 2.1010 6.0804

JOB |

Energies

Energy Value Units
SCF Done: -908.401482509 Eh
Zero-point correction 0.443492 Eh
Thermal correction to Energy 0.465714 Eh
Thermal correction to Enthalpy 0.466658 Eh
Thermal correction to Gibbs Free Energy 0.391687 Eh
Sum of electronic and zero-point Energies -907.957990 Eh
Sum of electronic and thermal Energies -907.935769 Eh
Sum of electronic and thermal Enthalpies -907.934824 Eh
Sum of electronic and thermal Free Energies -908.009796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7962 -1.7898 -0.1078 8.9771

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0822 -109.4328 -122.7839 4.6455 0.9807 -3.3588

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