GENERAL INFO

Title: 000163557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1147.59311743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2014 4.2554 3.9460 5.9264

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8921 -132.2367 -149.3532 0.8192 5.9535 -0.6612

JOB |

Energies

Energy Value Units
SCF Done: -1147.59311934 Eh
Zero-point correction 0.339267 Eh
Thermal correction to Energy 0.364104 Eh
Thermal correction to Enthalpy 0.365048 Eh
Thermal correction to Gibbs Free Energy 0.282132 Eh
Sum of electronic and zero-point Energies -1147.253852 Eh
Sum of electronic and thermal Energies -1147.229015 Eh
Sum of electronic and thermal Enthalpies -1147.228071 Eh
Sum of electronic and thermal Free Energies -1147.310988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0088 4.5572 3.6523 5.9266

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5901 -133.3775 -149.4295 1.2270 5.5259 -2.5180

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