GENERAL INFO

Title: 000097043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 F 1
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: -869.858183069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0007 1.1263 -0.3233 2.3186

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3943 -104.6491 -127.7077 7.6063 -1.1042 -0.9184

JOB |

Energies

Energy Value Units
SCF Done: -869.858175883 Eh
Zero-point correction 0.284322 Eh
Thermal correction to Energy 0.300683 Eh
Thermal correction to Enthalpy 0.301627 Eh
Thermal correction to Gibbs Free Energy 0.241174 Eh
Sum of electronic and zero-point Energies -869.573854 Eh
Sum of electronic and thermal Energies -869.557493 Eh
Sum of electronic and thermal Enthalpies -869.556549 Eh
Sum of electronic and thermal Free Energies -869.617002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0051 -1.1314 -0.2747 2.3186

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3652 -104.6067 -127.7197 7.5994 1.0074 0.4100

Report data Creative Commons License
This HTML file Creative Commons License