GENERAL INFO

Title: 000277233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13FO2
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: -866.670642544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7068 2.8193 -1.9866 4.3843

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3002 -102.0734 -113.6520 -5.1916 6.7941 5.3256

JOB |

Energies

Energy Value Units
SCF Done: -866.670631649 Eh
Zero-point correction 0.242818 Eh
Thermal correction to Energy 0.259113 Eh
Thermal correction to Enthalpy 0.260058 Eh
Thermal correction to Gibbs Free Energy 0.197140 Eh
Sum of electronic and zero-point Energies -866.427813 Eh
Sum of electronic and thermal Energies -866.411518 Eh
Sum of electronic and thermal Enthalpies -866.410574 Eh
Sum of electronic and thermal Free Energies -866.473492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6956 -2.6968 2.1635 4.3840

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1647 -100.9517 -114.8321 4.6520 -7.0269 4.3567

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