GENERAL INFO

Title: 000078816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 27 O 3 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: -1039.40775723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9022 0.8752 -0.8702 1.5287

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7316 -114.5115 -110.6361 -3.4078 7.7084 6.5605

JOB |

Energies

Energy Value Units
SCF Done: -1039.40775574 Eh
Zero-point correction 0.375276 Eh
Thermal correction to Energy 0.396978 Eh
Thermal correction to Enthalpy 0.397923 Eh
Thermal correction to Gibbs Free Energy 0.320951 Eh
Sum of electronic and zero-point Energies -1039.032480 Eh
Sum of electronic and thermal Energies -1039.010777 Eh
Sum of electronic and thermal Enthalpies -1039.009833 Eh
Sum of electronic and thermal Free Energies -1039.086805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8969 0.7019 1.0202 1.5290

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9404 -112.0212 -113.2590 1.6297 7.8133 -6.8258

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