GENERAL INFO

Title: 000164041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 F 1 N 4 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: -1006.17197429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3478 6.6538 0.7620 13.1767

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5309 -113.7656 -106.4777 -7.3763 6.4785 0.3172

JOB |

Energies

Energy Value Units
SCF Done: -1006.17194533 Eh
Zero-point correction 0.218287 Eh
Thermal correction to Energy 0.234794 Eh
Thermal correction to Enthalpy 0.235738 Eh
Thermal correction to Gibbs Free Energy 0.172374 Eh
Sum of electronic and zero-point Energies -1005.953658 Eh
Sum of electronic and thermal Energies -1005.937151 Eh
Sum of electronic and thermal Enthalpies -1005.936207 Eh
Sum of electronic and thermal Free Energies -1005.999572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3014 6.7696 0.2795 13.1768

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7001 -113.8810 -106.4974 -8.4804 6.8225 0.9689

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