GENERAL INFO

Title: 000060238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 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: -1034.84372635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7386 0.7021 3.5110 3.6559

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0005 -97.6862 -105.0666 -3.6994 -4.8548 -1.4300

JOB |

Energies

Energy Value Units
SCF Done: -1034.84365468 Eh
Zero-point correction 0.301235 Eh
Thermal correction to Energy 0.320708 Eh
Thermal correction to Enthalpy 0.321652 Eh
Thermal correction to Gibbs Free Energy 0.252331 Eh
Sum of electronic and zero-point Energies -1034.542420 Eh
Sum of electronic and thermal Energies -1034.522947 Eh
Sum of electronic and thermal Enthalpies -1034.522002 Eh
Sum of electronic and thermal Free Energies -1034.591324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6157 -0.0685 -3.6031 3.6560

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0433 -98.0316 -106.0396 1.6926 4.9585 -1.0356

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