GENERAL INFO

Title: 000036576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -956.117755624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5308 1.0478 1.8013 2.1505

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6917 -84.0384 -92.6064 -3.5777 3.7821 -6.6393

JOB |

Energies

Energy Value Units
SCF Done: -956.117692720 Eh
Zero-point correction 0.231188 Eh
Thermal correction to Energy 0.246343 Eh
Thermal correction to Enthalpy 0.247287 Eh
Thermal correction to Gibbs Free Energy 0.188122 Eh
Sum of electronic and zero-point Energies -955.886505 Eh
Sum of electronic and thermal Energies -955.871350 Eh
Sum of electronic and thermal Enthalpies -955.870406 Eh
Sum of electronic and thermal Free Energies -955.929571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6517 1.1200 -1.7169 2.1510

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5621 -85.0603 -93.7295 4.8884 2.2863 4.8451

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