GENERAL INFO

Title: 000033374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 F 1 N 1 O 3
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: -884.098896751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6138 -5.4765 0.7013 7.1952

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0892 -101.5388 -109.2057 -1.6464 -0.0428 -0.5282

JOB |

Energies

Energy Value Units
SCF Done: -884.098882428 Eh
Zero-point correction 0.266891 Eh
Thermal correction to Energy 0.286105 Eh
Thermal correction to Enthalpy 0.287050 Eh
Thermal correction to Gibbs Free Energy 0.216656 Eh
Sum of electronic and zero-point Energies -883.831992 Eh
Sum of electronic and thermal Energies -883.812777 Eh
Sum of electronic and thermal Enthalpies -883.811833 Eh
Sum of electronic and thermal Free Energies -883.882226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6661 -5.4771 -0.0028 7.1952

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5008 -102.6704 -109.2136 1.0728 -0.0630 0.0218

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