GENERAL INFO

Title: 000009465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -653.217190091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5659 -1.4514 -0.6478 1.6872

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2106 -78.1913 -74.4080 -4.6708 1.5484 2.8581

JOB |

Energies

Energy Value Units
SCF Done: -653.217250580 Eh
Zero-point correction 0.176430 Eh
Thermal correction to Energy 0.188896 Eh
Thermal correction to Enthalpy 0.189840 Eh
Thermal correction to Gibbs Free Energy 0.136050 Eh
Sum of electronic and zero-point Energies -653.040820 Eh
Sum of electronic and thermal Energies -653.028355 Eh
Sum of electronic and thermal Enthalpies -653.027410 Eh
Sum of electronic and thermal Free Energies -653.081200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5042 -1.3977 0.7987 1.6869

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6372 -79.4632 -73.9142 3.6000 0.1637 -2.4376

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