GENERAL INFO

Title: 000099467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 F 3 N 1 O 3
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: -1156.25997397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3154 -0.9331 -0.3119 6.3916

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9999 -127.3554 -118.3963 14.2224 11.6700 3.7694

JOB |

Energies

Energy Value Units
SCF Done: -1156.25996400 Eh
Zero-point correction 0.221914 Eh
Thermal correction to Energy 0.239632 Eh
Thermal correction to Enthalpy 0.240576 Eh
Thermal correction to Gibbs Free Energy 0.174274 Eh
Sum of electronic and zero-point Energies -1156.038050 Eh
Sum of electronic and thermal Energies -1156.020332 Eh
Sum of electronic and thermal Enthalpies -1156.019388 Eh
Sum of electronic and thermal Free Energies -1156.085690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3002 1.0807 -0.0067 6.3922

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3730 -115.5475 -130.0104 15.8024 5.9632 -2.9315

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