GENERAL INFO

Title: 000104466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 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: -609.764686039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7056 2.7784 0.8727 3.3749

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7673 -47.1969 -42.8016 1.0411 -1.1036 -6.0651

JOB |

Energies

Energy Value Units
SCF Done: -609.764677075 Eh
Zero-point correction 0.096796 Eh
Thermal correction to Energy 0.105123 Eh
Thermal correction to Enthalpy 0.106067 Eh
Thermal correction to Gibbs Free Energy 0.064523 Eh
Sum of electronic and zero-point Energies -609.667881 Eh
Sum of electronic and thermal Energies -609.659554 Eh
Sum of electronic and thermal Enthalpies -609.658610 Eh
Sum of electronic and thermal Free Energies -609.700154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2192 -2.8494 1.3359 3.3749

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8449 -45.4007 -45.2052 0.1070 2.2705 6.0518

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