GENERAL INFO

Title: 000201037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -802.424710193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3323 -1.5402 -2.4657 2.9262

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1630 -72.3489 -70.2043 -3.7217 -2.6750 5.5273

JOB |

Energies

Energy Value Units
SCF Done: -802.424646944 Eh
Zero-point correction 0.172007 Eh
Thermal correction to Energy 0.184291 Eh
Thermal correction to Enthalpy 0.185235 Eh
Thermal correction to Gibbs Free Energy 0.132609 Eh
Sum of electronic and zero-point Energies -802.252640 Eh
Sum of electronic and thermal Energies -802.240356 Eh
Sum of electronic and thermal Enthalpies -802.239412 Eh
Sum of electronic and thermal Free Energies -802.292038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0128 -2.5906 1.3602 2.9261

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8451 -66.7598 -75.1709 3.3233 -1.4377 -4.3749

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