GENERAL INFO

Title: 000124956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 F 1 N 2 O 4
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: -975.338997221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8060 5.1138 -0.2040 6.3780

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4997 -124.5941 -112.1870 4.2374 -10.8742 1.4527

JOB |

Energies

Energy Value Units
SCF Done: -975.338970714 Eh
Zero-point correction 0.266099 Eh
Thermal correction to Energy 0.283037 Eh
Thermal correction to Enthalpy 0.283982 Eh
Thermal correction to Gibbs Free Energy 0.220015 Eh
Sum of electronic and zero-point Energies -975.072872 Eh
Sum of electronic and thermal Energies -975.055933 Eh
Sum of electronic and thermal Enthalpies -975.054989 Eh
Sum of electronic and thermal Free Energies -975.118955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8091 -5.0687 -0.6907 6.3780

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8084 -124.0795 -112.6685 3.3857 11.4299 -2.8436

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