GENERAL INFO

Title: 000252779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8FNO2
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: -804.178603042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4032 2.3634 -0.0001 5.8975

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1534 -89.3626 -98.2331 -3.8260 -0.0030 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -804.178608792 Eh
Zero-point correction 0.177937 Eh
Thermal correction to Energy 0.190662 Eh
Thermal correction to Enthalpy 0.191606 Eh
Thermal correction to Gibbs Free Energy 0.138196 Eh
Sum of electronic and zero-point Energies -804.000671 Eh
Sum of electronic and thermal Energies -803.987947 Eh
Sum of electronic and thermal Enthalpies -803.987002 Eh
Sum of electronic and thermal Free Energies -804.040413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3814 2.4128 0.0001 5.8976

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8516 -89.1111 -98.2331 3.8132 -0.0028 -0.0019

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