GENERAL INFO

Title: 000208306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 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: -808.338889019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2477 3.0242 0.0960 3.0358

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9256 -96.8492 -96.4509 6.5286 1.1711 -0.2010

JOB |

Energies

Energy Value Units
SCF Done: -808.338844057 Eh
Zero-point correction 0.329457 Eh
Thermal correction to Energy 0.348539 Eh
Thermal correction to Enthalpy 0.349483 Eh
Thermal correction to Gibbs Free Energy 0.283599 Eh
Sum of electronic and zero-point Energies -808.009387 Eh
Sum of electronic and thermal Energies -807.990305 Eh
Sum of electronic and thermal Enthalpies -807.989361 Eh
Sum of electronic and thermal Free Energies -808.055245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4259 -2.9625 0.5050 3.0353

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3013 -96.3637 -96.9413 5.3665 -2.6195 0.7042

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