GENERAL INFO

Title: 000125557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 F 2 O 2
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: -967.076341567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2197 -0.0159 -0.3311 1.2640

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2181 -124.5650 -114.5907 8.9669 -4.1068 -1.5484

JOB |

Energies

Energy Value Units
SCF Done: -967.076332153 Eh
Zero-point correction 0.259104 Eh
Thermal correction to Energy 0.277103 Eh
Thermal correction to Enthalpy 0.278047 Eh
Thermal correction to Gibbs Free Energy 0.209615 Eh
Sum of electronic and zero-point Energies -966.817228 Eh
Sum of electronic and thermal Energies -966.799230 Eh
Sum of electronic and thermal Enthalpies -966.798285 Eh
Sum of electronic and thermal Free Energies -966.866717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1060 -0.5027 0.3499 1.2643

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8164 -113.0612 -115.2284 -13.0608 -1.2471 3.5027

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