GENERAL INFO

Title: 000293269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10FNO4
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: -993.706404888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6784 2.1497 -2.1155 3.0914

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6454 -128.4322 -114.8453 -7.3924 -3.3880 -1.9677

JOB |

Energies

Energy Value Units
SCF Done: -993.706424611 Eh
Zero-point correction 0.210822 Eh
Thermal correction to Energy 0.228655 Eh
Thermal correction to Enthalpy 0.229599 Eh
Thermal correction to Gibbs Free Energy 0.162603 Eh
Sum of electronic and zero-point Energies -993.495602 Eh
Sum of electronic and thermal Energies -993.477769 Eh
Sum of electronic and thermal Enthalpies -993.476825 Eh
Sum of electronic and thermal Free Energies -993.543822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6278 -1.7983 -2.4354 3.0918

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3778 -126.4862 -114.6774 -12.2239 3.4558 -1.8890

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