GENERAL INFO

Title: 000110643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 F 1 N 2 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: -671.412490436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0499 -3.4619 0.4068 5.3434

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7292 -78.5171 -83.1786 4.3755 0.8304 -1.0465

JOB |

Energies

Energy Value Units
SCF Done: -671.412486582 Eh
Zero-point correction 0.196478 Eh
Thermal correction to Energy 0.208678 Eh
Thermal correction to Enthalpy 0.209622 Eh
Thermal correction to Gibbs Free Energy 0.157664 Eh
Sum of electronic and zero-point Energies -671.216008 Eh
Sum of electronic and thermal Energies -671.203809 Eh
Sum of electronic and thermal Enthalpies -671.202864 Eh
Sum of electronic and thermal Free Energies -671.254823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0944 -3.4071 -0.4225 5.3433

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2859 -78.6913 -83.1454 -4.0647 0.7502 1.1443

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