GENERAL INFO

Title: 000118414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93095
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: -956.103963450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2628 -3.3186 2.8495 4.3819

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7840 -95.9397 -89.5729 10.5884 -4.2458 -0.4657

JOB |

Energies

Energy Value Units
SCF Done: -956.103951664 Eh
Zero-point correction 0.230599 Eh
Thermal correction to Energy 0.246486 Eh
Thermal correction to Enthalpy 0.247430 Eh
Thermal correction to Gibbs Free Energy 0.185422 Eh
Sum of electronic and zero-point Energies -955.873352 Eh
Sum of electronic and thermal Energies -955.857466 Eh
Sum of electronic and thermal Enthalpies -955.856522 Eh
Sum of electronic and thermal Free Energies -955.918530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2961 4.0365 -1.6801 4.3821

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8603 -90.5425 -94.5808 7.1699 -7.1251 1.8431

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