GENERAL INFO

Title: 000069665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -647.824572500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8498 0.3987 1.1559 4.0393

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6479 -44.6220 -55.4381 -0.3485 7.6090 -2.0209

JOB |

Energies

Energy Value Units
SCF Done: -647.824554786 Eh
Zero-point correction 0.105209 Eh
Thermal correction to Energy 0.112999 Eh
Thermal correction to Enthalpy 0.113943 Eh
Thermal correction to Gibbs Free Energy 0.072757 Eh
Sum of electronic and zero-point Energies -647.719346 Eh
Sum of electronic and thermal Energies -647.711556 Eh
Sum of electronic and thermal Enthalpies -647.710611 Eh
Sum of electronic and thermal Free Energies -647.751798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7628 -0.2487 1.4472 4.0392

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5694 -44.6063 -56.6613 -0.3961 -6.8457 1.5830

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