GENERAL INFO

Title: 000076464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -994.173215606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3899 0.8639 -1.4553 2.1900

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1465 -96.5030 -100.9378 -0.3558 -1.2435 1.0318

JOB |

Energies

Energy Value Units
SCF Done: -994.173222251 Eh
Zero-point correction 0.239307 Eh
Thermal correction to Energy 0.254538 Eh
Thermal correction to Enthalpy 0.255482 Eh
Thermal correction to Gibbs Free Energy 0.195736 Eh
Sum of electronic and zero-point Energies -993.933915 Eh
Sum of electronic and thermal Energies -993.918684 Eh
Sum of electronic and thermal Enthalpies -993.917740 Eh
Sum of electronic and thermal Free Energies -993.977487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1743 -0.0442 -1.8466 2.1889

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0505 -96.6462 -99.1078 -0.0463 -1.4973 1.2124

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