GENERAL INFO

Title: 000261767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10F3NO
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: -1005.95865452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1066 -4.1023 0.0047 4.6116

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9153 -112.8901 -114.5888 -16.2426 0.0191 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1005.95865398 Eh
Zero-point correction 0.213193 Eh
Thermal correction to Energy 0.229295 Eh
Thermal correction to Enthalpy 0.230239 Eh
Thermal correction to Gibbs Free Energy 0.169404 Eh
Sum of electronic and zero-point Energies -1005.745461 Eh
Sum of electronic and thermal Energies -1005.729359 Eh
Sum of electronic and thermal Enthalpies -1005.728415 Eh
Sum of electronic and thermal Free Energies -1005.789250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1387 -4.0857 0.0000 4.6116

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0286 -113.1577 -114.5888 15.8937 0.0000 0.0001

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