GENERAL INFO

Title: 000126435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 F 1 N 2 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: -823.865422669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5545 3.5851 -0.9172 5.1312

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1817 -86.4403 -97.0479 0.8819 -15.5068 -1.2452

JOB |

Energies

Energy Value Units
SCF Done: -823.865384302 Eh
Zero-point correction 0.232756 Eh
Thermal correction to Energy 0.248644 Eh
Thermal correction to Enthalpy 0.249588 Eh
Thermal correction to Gibbs Free Energy 0.189030 Eh
Sum of electronic and zero-point Energies -823.632628 Eh
Sum of electronic and thermal Energies -823.616740 Eh
Sum of electronic and thermal Enthalpies -823.615796 Eh
Sum of electronic and thermal Free Energies -823.676355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5428 3.5053 -1.2219 5.1314

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3536 -86.7163 -97.6436 -0.5475 -15.5319 -2.0031

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