GENERAL INFO

Title: 000085063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 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: -689.494141820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0309 -0.7590 -1.5883 1.7607

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4183 -52.7747 -59.2577 -0.0111 0.1384 1.6460

JOB |

Energies

Energy Value Units
SCF Done: -689.494054387 Eh
Zero-point correction 0.175310 Eh
Thermal correction to Energy 0.187623 Eh
Thermal correction to Enthalpy 0.188568 Eh
Thermal correction to Gibbs Free Energy 0.134177 Eh
Sum of electronic and zero-point Energies -689.318745 Eh
Sum of electronic and thermal Energies -689.306431 Eh
Sum of electronic and thermal Enthalpies -689.305487 Eh
Sum of electronic and thermal Free Energies -689.359877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0072 -1.1656 -1.3206 1.7615

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4127 -51.8908 -59.5690 -0.0192 -0.0148 0.0121

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