GENERAL INFO

Title: 000102071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 28 F 6 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: -1637.98497278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 -2.9953 0.0010 2.9954

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7996 -175.8763 -186.7470 0.0263 44.6226 -0.0068

JOB |

Energies

Energy Value Units
SCF Done: -1637.98498667 Eh
Zero-point correction 0.476524 Eh
Thermal correction to Energy 0.507413 Eh
Thermal correction to Enthalpy 0.508357 Eh
Thermal correction to Gibbs Free Energy 0.407643 Eh
Sum of electronic and zero-point Energies -1637.508463 Eh
Sum of electronic and thermal Energies -1637.477573 Eh
Sum of electronic and thermal Enthalpies -1637.476629 Eh
Sum of electronic and thermal Free Energies -1637.577344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 2.9953 0.0008 2.9953

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0285 -175.8522 -185.5175 0.0009 -45.0299 0.0005

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