GENERAL INFO

Title: 000082109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 O 3
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: -501.339207030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0587 3.8869 -0.9226 5.0313

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4574 -68.6788 -61.4099 6.2535 4.7565 0.8976

JOB |

Energies

Energy Value Units
SCF Done: -501.339202795 Eh
Zero-point correction 0.226352 Eh
Thermal correction to Energy 0.239105 Eh
Thermal correction to Enthalpy 0.240049 Eh
Thermal correction to Gibbs Free Energy 0.188266 Eh
Sum of electronic and zero-point Energies -501.112851 Eh
Sum of electronic and thermal Energies -501.100098 Eh
Sum of electronic and thermal Enthalpies -501.099154 Eh
Sum of electronic and thermal Free Energies -501.150937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7446 4.6602 -0.7421 5.0311

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6955 -71.6782 -61.5588 2.8042 4.8092 -0.8651

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