GENERAL INFO

Title: 000127901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 F 1 N 1 O 2
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: -654.378361691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0989 0.8187 -0.6028 1.0215

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0731 -73.9429 -73.2451 0.6705 2.1840 -0.9871

JOB |

Energies

Energy Value Units
SCF Done: -654.378323562 Eh
Zero-point correction 0.197570 Eh
Thermal correction to Energy 0.210932 Eh
Thermal correction to Enthalpy 0.211876 Eh
Thermal correction to Gibbs Free Energy 0.157033 Eh
Sum of electronic and zero-point Energies -654.180753 Eh
Sum of electronic and thermal Energies -654.167392 Eh
Sum of electronic and thermal Enthalpies -654.166448 Eh
Sum of electronic and thermal Free Energies -654.221291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0914 1.0071 0.1431 1.0213

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1540 -72.9294 -74.1095 0.5667 2.1457 0.9043

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