GENERAL INFO

Title: 000121144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 23 F 1 N 1 O 3 P 1 S 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: -1513.29119030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2658 2.4087 3.0067 4.4695

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1457 -113.6069 -131.6084 -7.0319 -9.8154 -7.6146

JOB |

Energies

Energy Value Units
SCF Done: -1513.29116453 Eh
Zero-point correction 0.329429 Eh
Thermal correction to Energy 0.352524 Eh
Thermal correction to Enthalpy 0.353468 Eh
Thermal correction to Gibbs Free Energy 0.272405 Eh
Sum of electronic and zero-point Energies -1512.961736 Eh
Sum of electronic and thermal Energies -1512.938641 Eh
Sum of electronic and thermal Enthalpies -1512.937697 Eh
Sum of electronic and thermal Free Energies -1513.018760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4350 -2.8634 -2.4184 4.4696

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3532 -118.0968 -127.5665 10.7065 10.5407 -10.3846

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