GENERAL INFO

Title: 000125903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 F 1 N 4 O 5 P 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: -1501.47264198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1028 0.6595 1.8044 10.2838

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.6111 -152.3408 -147.6195 -31.4502 -13.0605 -4.0199

JOB |

Energies

Energy Value Units
SCF Done: -1501.47265852 Eh
Zero-point correction 0.285658 Eh
Thermal correction to Energy 0.309776 Eh
Thermal correction to Enthalpy 0.310720 Eh
Thermal correction to Gibbs Free Energy 0.225350 Eh
Sum of electronic and zero-point Energies -1501.187000 Eh
Sum of electronic and thermal Energies -1501.162882 Eh
Sum of electronic and thermal Enthalpies -1501.161938 Eh
Sum of electronic and thermal Free Energies -1501.247309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0974 1.7549 -0.8398 10.2831

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.4959 -151.4168 -145.9114 30.1449 -2.6529 3.0163

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