GENERAL INFO

Title: 000277234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13FO3
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: -941.785606087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1740 -3.7558 0.1421 4.3420

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3624 -123.3987 -109.8532 -10.3312 -6.5478 7.3412

JOB |

Energies

Energy Value Units
SCF Done: -941.785524976 Eh
Zero-point correction 0.247150 Eh
Thermal correction to Energy 0.264881 Eh
Thermal correction to Enthalpy 0.265826 Eh
Thermal correction to Gibbs Free Energy 0.198060 Eh
Sum of electronic and zero-point Energies -941.538375 Eh
Sum of electronic and thermal Energies -941.520643 Eh
Sum of electronic and thermal Enthalpies -941.519699 Eh
Sum of electronic and thermal Free Energies -941.587465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3783 -2.4877 -2.6476 4.3422

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1615 -122.9572 -113.0039 -0.7245 -11.3659 -8.5473

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