GENERAL INFO

Title: 000268756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11O2P
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: -726.322236050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7425 -2.2539 0.9731 4.4759

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6038 -68.1355 -59.0104 4.0331 -5.2049 5.9555

JOB |

Energies

Energy Value Units
SCF Done: -726.322229586 Eh
Zero-point correction 0.160465 Eh
Thermal correction to Energy 0.171576 Eh
Thermal correction to Enthalpy 0.172520 Eh
Thermal correction to Gibbs Free Energy 0.122782 Eh
Sum of electronic and zero-point Energies -726.161765 Eh
Sum of electronic and thermal Energies -726.150654 Eh
Sum of electronic and thermal Enthalpies -726.149710 Eh
Sum of electronic and thermal Free Energies -726.199448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7107 -0.7018 -2.4021 4.4757

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3018 -57.3958 -70.2178 3.7414 4.5802 -4.0948

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