GENERAL INFO

Title: 000025485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17517
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: -501.346567264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4011 1.2248 -1.5257 3.0973

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9116 -63.4605 -64.8600 2.5575 0.9035 7.5549

JOB |

Energies

Energy Value Units
SCF Done: -501.346580827 Eh
Zero-point correction 0.225670 Eh
Thermal correction to Energy 0.238479 Eh
Thermal correction to Enthalpy 0.239423 Eh
Thermal correction to Gibbs Free Energy 0.186715 Eh
Sum of electronic and zero-point Energies -501.120911 Eh
Sum of electronic and thermal Energies -501.108102 Eh
Sum of electronic and thermal Enthalpies -501.107157 Eh
Sum of electronic and thermal Free Energies -501.159866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1200 -1.6049 1.5887 3.0974

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7707 -64.3466 -65.1289 -1.0625 -2.2817 7.5501

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