GENERAL INFO

Title: 000156132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 F 1 N 1 O 1
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: -655.361054311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1084 0.7730 -0.0270 3.2032

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9027 -78.1216 -83.2163 -1.6112 0.1130 -0.7134

JOB |

Energies

Energy Value Units
SCF Done: -655.361072223 Eh
Zero-point correction 0.205120 Eh
Thermal correction to Energy 0.217954 Eh
Thermal correction to Enthalpy 0.218898 Eh
Thermal correction to Gibbs Free Energy 0.165057 Eh
Sum of electronic and zero-point Energies -655.155953 Eh
Sum of electronic and thermal Energies -655.143118 Eh
Sum of electronic and thermal Enthalpies -655.142174 Eh
Sum of electronic and thermal Free Energies -655.196016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1107 0.7635 -0.0087 3.2030

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4930 -78.0434 -83.3158 1.5170 -0.0259 0.0867

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