GENERAL INFO

Title: 000150856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 F 1 N 2 O 9 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: -1576.28160876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2104 1.8117 4.0408 4.5908

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8837 -157.5428 -137.1635 -7.4145 21.8820 0.1428

JOB |

Energies

Energy Value Units
SCF Done: -1576.28166405 Eh
Zero-point correction 0.232844 Eh
Thermal correction to Energy 0.254561 Eh
Thermal correction to Enthalpy 0.255505 Eh
Thermal correction to Gibbs Free Energy 0.181333 Eh
Sum of electronic and zero-point Energies -1576.048820 Eh
Sum of electronic and thermal Energies -1576.027103 Eh
Sum of electronic and thermal Enthalpies -1576.026159 Eh
Sum of electronic and thermal Free Energies -1576.100331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8474 1.8038 4.1348 4.5901

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8242 -158.7878 -135.7156 -6.5761 20.0476 1.7230

Report data Creative Commons License
This HTML file Creative Commons License