GENERAL INFO

Title: 000207626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 N 2
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: -963.277267895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4540 -0.2452 0.4021 0.6542

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6840 -138.7993 -147.9503 5.5371 -0.0799 -1.3610

JOB |

Energies

Energy Value Units
SCF Done: -963.277212578 Eh
Zero-point correction 0.450032 Eh
Thermal correction to Energy 0.471405 Eh
Thermal correction to Enthalpy 0.472349 Eh
Thermal correction to Gibbs Free Energy 0.397321 Eh
Sum of electronic and zero-point Energies -962.827181 Eh
Sum of electronic and thermal Energies -962.805808 Eh
Sum of electronic and thermal Enthalpies -962.804863 Eh
Sum of electronic and thermal Free Energies -962.879892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4693 -0.1906 -0.4143 0.6543

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8150 -139.8776 -147.8861 -4.4238 -0.5742 1.5475

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