GENERAL INFO

Title: 000009349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 17 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: -984.201637988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3390 1.1084 -1.5819 3.0335

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2014 -129.5082 -132.5659 -22.8923 -4.4345 3.1674

JOB |

Energies

Energy Value Units
SCF Done: -984.201649618 Eh
Zero-point correction 0.313655 Eh
Thermal correction to Energy 0.333318 Eh
Thermal correction to Enthalpy 0.334262 Eh
Thermal correction to Gibbs Free Energy 0.263652 Eh
Sum of electronic and zero-point Energies -983.887995 Eh
Sum of electronic and thermal Energies -983.868332 Eh
Sum of electronic and thermal Enthalpies -983.867388 Eh
Sum of electronic and thermal Free Energies -983.937997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4704 0.7712 1.5828 3.0336

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6016 -123.9102 -133.2209 23.3984 -2.5973 -2.8593

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