GENERAL INFO

Title: 000102472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 25 O 2 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: -963.032179284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0867 -0.2764 -1.4899 1.5178

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7808 -104.4725 -101.2021 -0.8205 -0.0952 0.9286

JOB |

Energies

Energy Value Units
SCF Done: -963.032202838 Eh
Zero-point correction 0.348025 Eh
Thermal correction to Energy 0.367227 Eh
Thermal correction to Enthalpy 0.368171 Eh
Thermal correction to Gibbs Free Energy 0.301736 Eh
Sum of electronic and zero-point Energies -962.684178 Eh
Sum of electronic and thermal Energies -962.664976 Eh
Sum of electronic and thermal Enthalpies -962.664032 Eh
Sum of electronic and thermal Free Energies -962.730467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0780 0.2490 -1.4951 1.5177

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7704 -104.4537 -100.9660 -0.7952 0.0868 -1.0554

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