GENERAL INFO

Title: 000117876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 O 6
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: -957.494159532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0115 -1.8520 0.0152 1.8521

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5122 -95.9405 -115.2278 -0.1416 -21.1119 -0.1166

JOB |

Energies

Energy Value Units
SCF Done: -957.494178747 Eh
Zero-point correction 0.312949 Eh
Thermal correction to Energy 0.335853 Eh
Thermal correction to Enthalpy 0.336797 Eh
Thermal correction to Gibbs Free Energy 0.255877 Eh
Sum of electronic and zero-point Energies -957.181230 Eh
Sum of electronic and thermal Energies -957.158325 Eh
Sum of electronic and thermal Enthalpies -957.157381 Eh
Sum of electronic and thermal Free Energies -957.238302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0089 1.8527 -0.0005 1.8527

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8105 -96.0818 -117.9304 0.0167 20.6330 -0.0121

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