GENERAL INFO

Title: 000285013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12FN
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: -846.661551437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6644 -3.8725 -0.0076 4.7005

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7376 -97.1139 -123.7341 -1.2127 0.0092 0.0190

JOB |

Energies

Energy Value Units
SCF Done: -846.661555222 Eh
Zero-point correction 0.245760 Eh
Thermal correction to Energy 0.260773 Eh
Thermal correction to Enthalpy 0.261717 Eh
Thermal correction to Gibbs Free Energy 0.204168 Eh
Sum of electronic and zero-point Energies -846.415796 Eh
Sum of electronic and thermal Energies -846.400783 Eh
Sum of electronic and thermal Enthalpies -846.399838 Eh
Sum of electronic and thermal Free Energies -846.457387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7835 3.7878 0.0066 4.7005

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8352 -97.0817 -123.7342 1.3150 -0.0076 0.0137

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