GENERAL INFO

Title: 000194590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -994.347341620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1195 1.8859 -1.2660 2.5323

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7675 -114.1330 -110.4516 12.5032 8.1351 -2.2519

JOB |

Energies

Energy Value Units
SCF Done: -994.347338132 Eh
Zero-point correction 0.303593 Eh
Thermal correction to Energy 0.321316 Eh
Thermal correction to Enthalpy 0.322260 Eh
Thermal correction to Gibbs Free Energy 0.257718 Eh
Sum of electronic and zero-point Energies -994.043746 Eh
Sum of electronic and thermal Energies -994.026022 Eh
Sum of electronic and thermal Enthalpies -994.025078 Eh
Sum of electronic and thermal Free Energies -994.089620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2845 -0.7947 -2.0325 2.5323

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7940 -115.5368 -109.5696 14.7812 -0.1490 0.2183

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