GENERAL INFO

Title: 000083430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 O 4 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: -1031.25878540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9534 -1.8680 1.1521 3.6796

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5134 -96.2716 -95.4932 -9.5350 4.7466 4.7481

JOB |

Energies

Energy Value Units
SCF Done: -1031.25877080 Eh
Zero-point correction 0.233864 Eh
Thermal correction to Energy 0.251095 Eh
Thermal correction to Enthalpy 0.252039 Eh
Thermal correction to Gibbs Free Energy 0.188264 Eh
Sum of electronic and zero-point Energies -1031.024907 Eh
Sum of electronic and thermal Energies -1031.007676 Eh
Sum of electronic and thermal Enthalpies -1031.006732 Eh
Sum of electronic and thermal Free Energies -1031.070507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9368 -1.8070 1.2841 3.6795

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4997 -95.3465 -96.0755 -8.1886 4.7978 4.9639

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