GENERAL INFO

Title: 000067664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 F 1 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: -789.386257045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0182 -1.6573 0.2105 4.3517

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2304 -99.4210 -100.4507 -4.8922 -7.7288 3.7974

JOB |

Energies

Energy Value Units
SCF Done: -789.386282950 Eh
Zero-point correction 0.210838 Eh
Thermal correction to Energy 0.225362 Eh
Thermal correction to Enthalpy 0.226306 Eh
Thermal correction to Gibbs Free Energy 0.168385 Eh
Sum of electronic and zero-point Energies -789.175445 Eh
Sum of electronic and thermal Energies -789.160921 Eh
Sum of electronic and thermal Enthalpies -789.159977 Eh
Sum of electronic and thermal Free Energies -789.217898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0303 -1.5522 0.5344 4.3518

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7314 -103.7506 -97.9253 -0.4371 -7.1584 -1.3659

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