GENERAL INFO

Title: 000129342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -731.698531719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9311 1.1579 1.0650 4.2342

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4278 -77.6850 -93.4213 -5.1674 0.4417 -1.7981

JOB |

Energies

Energy Value Units
SCF Done: -731.698542795 Eh
Zero-point correction 0.230052 Eh
Thermal correction to Energy 0.245287 Eh
Thermal correction to Enthalpy 0.246231 Eh
Thermal correction to Gibbs Free Energy 0.187852 Eh
Sum of electronic and zero-point Energies -731.468491 Eh
Sum of electronic and thermal Energies -731.453256 Eh
Sum of electronic and thermal Enthalpies -731.452312 Eh
Sum of electronic and thermal Free Energies -731.510691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9632 1.1546 0.9407 4.2338

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8049 -77.7432 -93.5795 -5.6071 0.1197 -0.7993

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