GENERAL INFO

Title: 000082742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 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: -1188.25315724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0635 0.3030 -3.1969 3.8171

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3849 -119.6025 -123.5585 -1.2042 12.0895 4.5537

JOB |

Energies

Energy Value Units
SCF Done: -1188.25319274 Eh
Zero-point correction 0.347501 Eh
Thermal correction to Energy 0.369852 Eh
Thermal correction to Enthalpy 0.370797 Eh
Thermal correction to Gibbs Free Energy 0.292842 Eh
Sum of electronic and zero-point Energies -1187.905692 Eh
Sum of electronic and thermal Energies -1187.883340 Eh
Sum of electronic and thermal Enthalpies -1187.882396 Eh
Sum of electronic and thermal Free Energies -1187.960350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2250 0.3947 -3.0769 3.8176

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1801 -118.4681 -123.1024 1.3055 -11.8509 -2.4772

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