GENERAL INFO

Title: 000118407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 F 1 O 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: -714.253786955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6789 -0.6721 -1.8084 2.0452

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4948 -96.7987 -91.6848 12.4332 -4.5572 -0.5867

JOB |

Energies

Energy Value Units
SCF Done: -714.253760143 Eh
Zero-point correction 0.206472 Eh
Thermal correction to Energy 0.220052 Eh
Thermal correction to Enthalpy 0.220996 Eh
Thermal correction to Gibbs Free Energy 0.165388 Eh
Sum of electronic and zero-point Energies -714.047288 Eh
Sum of electronic and thermal Energies -714.033708 Eh
Sum of electronic and thermal Enthalpies -714.032764 Eh
Sum of electronic and thermal Free Energies -714.088372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6481 -0.6415 1.8308 2.0453

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9169 -99.8186 -92.7808 -9.0218 -3.9647 -0.9307

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