GENERAL INFO

Title: 000201552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -766.771499952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3615 -1.5699 -1.9931 2.8793

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2544 -73.6222 -66.7356 -3.8722 1.3028 -8.4534

JOB |

Energies

Energy Value Units
SCF Done: -766.771535053 Eh
Zero-point correction 0.207611 Eh
Thermal correction to Energy 0.221791 Eh
Thermal correction to Enthalpy 0.222735 Eh
Thermal correction to Gibbs Free Energy 0.165385 Eh
Sum of electronic and zero-point Energies -766.563924 Eh
Sum of electronic and thermal Energies -766.549744 Eh
Sum of electronic and thermal Enthalpies -766.548800 Eh
Sum of electronic and thermal Free Energies -766.606150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6105 0.2374 -2.8040 2.8795

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7758 -63.9087 -76.3017 -2.1901 -2.9153 5.9758

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