GENERAL INFO

Title: 000265036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8FNO
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: -729.058546481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5352 -0.7313 -0.0001 2.6385

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8245 -70.4892 -95.8735 -4.6322 -0.0006 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -729.058545783 Eh
Zero-point correction 0.173848 Eh
Thermal correction to Energy 0.185762 Eh
Thermal correction to Enthalpy 0.186706 Eh
Thermal correction to Gibbs Free Energy 0.135930 Eh
Sum of electronic and zero-point Energies -728.884698 Eh
Sum of electronic and thermal Energies -728.872784 Eh
Sum of electronic and thermal Enthalpies -728.871840 Eh
Sum of electronic and thermal Free Energies -728.922616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5331 -0.7385 0.0001 2.6385

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7029 -70.4296 -95.8734 4.5314 -0.0001 -0.0011

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