GENERAL INFO

Title: 000188874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -866.450542361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1202 -2.9957 1.9306 3.5659

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7628 -109.4291 -123.2449 1.5072 3.5720 4.8140

JOB |

Energies

Energy Value Units
SCF Done: -866.450541206 Eh
Zero-point correction 0.232425 Eh
Thermal correction to Energy 0.246544 Eh
Thermal correction to Enthalpy 0.247488 Eh
Thermal correction to Gibbs Free Energy 0.191873 Eh
Sum of electronic and zero-point Energies -866.218116 Eh
Sum of electronic and thermal Energies -866.203997 Eh
Sum of electronic and thermal Enthalpies -866.203053 Eh
Sum of electronic and thermal Free Energies -866.258668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1119 -2.9765 -1.9604 3.5659

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8048 -109.1278 -123.3038 -1.5489 3.7035 -4.6233

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