GENERAL INFO

Title: 000157678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 F 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: -903.813602674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2874 -0.6074 -1.7809 1.9034

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7728 -100.9503 -113.7688 14.5863 5.5079 -3.2128

JOB |

Energies

Energy Value Units
SCF Done: -903.813606636 Eh
Zero-point correction 0.242195 Eh
Thermal correction to Energy 0.259478 Eh
Thermal correction to Enthalpy 0.260422 Eh
Thermal correction to Gibbs Free Energy 0.195334 Eh
Sum of electronic and zero-point Energies -903.571412 Eh
Sum of electronic and thermal Energies -903.554129 Eh
Sum of electronic and thermal Enthalpies -903.553184 Eh
Sum of electronic and thermal Free Energies -903.618272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2599 -1.2504 1.4111 1.9032

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7229 -105.2286 -109.6653 -15.5581 -0.5250 6.4975

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