GENERAL INFO

Title: 000025982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17235
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: -501.331657201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2847 -2.1980 0.6948 2.3227

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7010 -57.5789 -66.4892 7.1770 -7.2798 3.7698

JOB |

Energies

Energy Value Units
SCF Done: -501.331645774 Eh
Zero-point correction 0.223751 Eh
Thermal correction to Energy 0.237382 Eh
Thermal correction to Enthalpy 0.238326 Eh
Thermal correction to Gibbs Free Energy 0.182225 Eh
Sum of electronic and zero-point Energies -501.107894 Eh
Sum of electronic and thermal Energies -501.094264 Eh
Sum of electronic and thermal Enthalpies -501.093320 Eh
Sum of electronic and thermal Free Energies -501.149421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3228 -1.7023 -1.5474 2.3230

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3734 -56.7235 -67.0980 -3.4601 -10.1510 0.8130

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