GENERAL INFO

Title: 000081631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 7 O 1 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: -496.565659737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0127 4.8155 -0.9372 4.9058

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.4991 -40.9040 -32.3407 0.0272 -0.0034 1.3537

JOB |

Energies

Energy Value Units
SCF Done: -496.565657958 Eh
Zero-point correction 0.086340 Eh
Thermal correction to Energy 0.092586 Eh
Thermal correction to Enthalpy 0.093530 Eh
Thermal correction to Gibbs Free Energy 0.057083 Eh
Sum of electronic and zero-point Energies -496.479318 Eh
Sum of electronic and thermal Energies -496.473072 Eh
Sum of electronic and thermal Enthalpies -496.472128 Eh
Sum of electronic and thermal Free Energies -496.508575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -4.7910 1.0554 4.9058

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.4991 -40.8260 -32.5468 -0.0003 0.0000 1.8669

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