GENERAL INFO

Title: 000248717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14F2N2
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: -1078.30109996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 6.2006 0.0038 6.2006

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3169 -125.4787 -145.4029 -0.0042 1.7293 0.0151

JOB |

Energies

Energy Value Units
SCF Done: -1078.30109600 Eh
Zero-point correction 0.281737 Eh
Thermal correction to Energy 0.301955 Eh
Thermal correction to Enthalpy 0.302899 Eh
Thermal correction to Gibbs Free Energy 0.229015 Eh
Sum of electronic and zero-point Energies -1078.019359 Eh
Sum of electronic and thermal Energies -1077.999141 Eh
Sum of electronic and thermal Enthalpies -1077.998197 Eh
Sum of electronic and thermal Free Energies -1078.072081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -6.2006 0.0001 6.2006

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2725 -124.8701 -145.4480 0.0001 0.0181 0.0003

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