GENERAL INFO

Title: 000263027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H16O3
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: -501.346175046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0227 1.8965 1.3665 2.5515

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9807 -65.9258 -67.0841 10.2295 1.8856 0.6079

JOB |

Energies

Energy Value Units
SCF Done: -501.346149576 Eh
Zero-point correction 0.225984 Eh
Thermal correction to Energy 0.239094 Eh
Thermal correction to Enthalpy 0.240038 Eh
Thermal correction to Gibbs Free Energy 0.184706 Eh
Sum of electronic and zero-point Energies -501.120165 Eh
Sum of electronic and thermal Energies -501.107056 Eh
Sum of electronic and thermal Enthalpies -501.106112 Eh
Sum of electronic and thermal Free Energies -501.161444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9373 -2.3694 0.1319 2.5514

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8182 -67.5728 -65.5313 -8.5900 6.4843 -1.3872

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