GENERAL INFO

Title: 000140489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 O 4
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: -652.649228207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.2010 -0.0006 0.2010

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8046 -72.8898 -85.5668 -0.0490 -0.1623 -0.1413

JOB |

Energies

Energy Value Units
SCF Done: -652.649239618 Eh
Zero-point correction 0.239456 Eh
Thermal correction to Energy 0.255461 Eh
Thermal correction to Enthalpy 0.256405 Eh
Thermal correction to Gibbs Free Energy 0.194919 Eh
Sum of electronic and zero-point Energies -652.409784 Eh
Sum of electronic and thermal Energies -652.393778 Eh
Sum of electronic and thermal Enthalpies -652.392834 Eh
Sum of electronic and thermal Free Energies -652.454320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.2009 0.0020 0.2009

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8255 -72.9410 -85.5475 0.0015 -0.7066 0.0197

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