GENERAL INFO

Title: 000001819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 F 1 N 1 O 4 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: -1222.57316525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9391 4.8080 -2.0414 5.3072

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6642 -102.2057 -121.9434 12.9042 18.9386 6.3108

JOB |

Energies

Energy Value Units
SCF Done: -1222.57315554 Eh
Zero-point correction 0.228018 Eh
Thermal correction to Energy 0.246196 Eh
Thermal correction to Enthalpy 0.247140 Eh
Thermal correction to Gibbs Free Energy 0.178399 Eh
Sum of electronic and zero-point Energies -1222.345137 Eh
Sum of electronic and thermal Energies -1222.326959 Eh
Sum of electronic and thermal Enthalpies -1222.326015 Eh
Sum of electronic and thermal Free Energies -1222.394757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1073 -4.9313 -1.6200 5.3074

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6968 -103.7002 -121.4946 13.7073 -18.8642 -6.8501

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