GENERAL INFO

Title: 000278961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22O4
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: -808.429109735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0131 1.4400 -1.8011 2.3060

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2907 -101.7040 -105.5823 0.0104 -1.9084 1.4652

JOB |

Energies

Energy Value Units
SCF Done: -808.429116627 Eh
Zero-point correction 0.327109 Eh
Thermal correction to Energy 0.348401 Eh
Thermal correction to Enthalpy 0.349345 Eh
Thermal correction to Gibbs Free Energy 0.276167 Eh
Sum of electronic and zero-point Energies -808.102008 Eh
Sum of electronic and thermal Energies -808.080715 Eh
Sum of electronic and thermal Enthalpies -808.079771 Eh
Sum of electronic and thermal Free Energies -808.152949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1718 1.5933 1.6579 2.3058

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5365 -101.8712 -106.0304 -2.3355 -1.9513 -2.0210

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