GENERAL INFO

Title: 000164916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104078
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: -869.854424553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2476 1.4211 -0.4170 1.9365

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5170 -106.5448 -128.0671 -6.6829 1.7068 2.3629

JOB |

Energies

Energy Value Units
SCF Done: -869.854443130 Eh
Zero-point correction 0.284157 Eh
Thermal correction to Energy 0.300491 Eh
Thermal correction to Enthalpy 0.301435 Eh
Thermal correction to Gibbs Free Energy 0.241147 Eh
Sum of electronic and zero-point Energies -869.570286 Eh
Sum of electronic and thermal Energies -869.553952 Eh
Sum of electronic and thermal Enthalpies -869.553008 Eh
Sum of electronic and thermal Free Energies -869.613296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2816 -1.3993 0.3874 1.9367

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6764 -106.3302 -127.9308 6.5544 -1.9088 2.2320

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