GENERAL INFO

Title: 000073898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 O 1 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: -771.342519039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0057 0.0475 -4.3401 4.3404

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6846 -74.6942 -86.9113 -0.0032 0.0152 0.1418

JOB |

Energies

Energy Value Units
SCF Done: -771.342447050 Eh
Zero-point correction 0.283058 Eh
Thermal correction to Energy 0.299488 Eh
Thermal correction to Enthalpy 0.300432 Eh
Thermal correction to Gibbs Free Energy 0.237015 Eh
Sum of electronic and zero-point Energies -771.059389 Eh
Sum of electronic and thermal Energies -771.042959 Eh
Sum of electronic and thermal Enthalpies -771.042015 Eh
Sum of electronic and thermal Free Energies -771.105432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 0.0121 -4.3402 4.3402

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6833 -74.6940 -87.3674 0.0005 0.0258 0.0352

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