GENERAL INFO

Title: 000074682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -576.288858566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3074 2.2451 0.3561 2.2938

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2029 -81.1265 -72.0667 1.0386 -0.0948 -1.5269

JOB |

Energies

Energy Value Units
SCF Done: -576.288942403 Eh
Zero-point correction 0.214163 Eh
Thermal correction to Energy 0.227355 Eh
Thermal correction to Enthalpy 0.228300 Eh
Thermal correction to Gibbs Free Energy 0.176451 Eh
Sum of electronic and zero-point Energies -576.074780 Eh
Sum of electronic and thermal Energies -576.061587 Eh
Sum of electronic and thermal Enthalpies -576.060643 Eh
Sum of electronic and thermal Free Energies -576.112491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6650 2.1658 0.3572 2.2936

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3216 -81.1219 -72.0749 -1.4956 -0.3775 -1.5217

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