GENERAL INFO

Title: 000260406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H28FNO
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: -1273.77387088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0668 -1.3468 -0.6534 3.4126

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6383 -179.9763 -176.5968 -14.9365 -0.5684 -7.2253

JOB |

Energies

Energy Value Units
SCF Done: -1273.77380227 Eh
Zero-point correction 0.476394 Eh
Thermal correction to Energy 0.503251 Eh
Thermal correction to Enthalpy 0.504196 Eh
Thermal correction to Gibbs Free Energy 0.415700 Eh
Sum of electronic and zero-point Energies -1273.297408 Eh
Sum of electronic and thermal Energies -1273.270551 Eh
Sum of electronic and thermal Enthalpies -1273.269607 Eh
Sum of electronic and thermal Free Energies -1273.358102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9988 -1.6258 0.0805 3.4121

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9003 -185.6600 -172.3735 13.0937 4.9001 3.6199

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