GENERAL INFO

Title: 000127790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66438
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: -1147.75435595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7454 1.4383 4.3670 7.3586

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2135 -133.9086 -130.5515 2.5147 -4.2919 0.5775

JOB |

Energies

Energy Value Units
SCF Done: -1147.75439130 Eh
Zero-point correction 0.345956 Eh
Thermal correction to Energy 0.369808 Eh
Thermal correction to Enthalpy 0.370752 Eh
Thermal correction to Gibbs Free Energy 0.291941 Eh
Sum of electronic and zero-point Energies -1147.408435 Eh
Sum of electronic and thermal Energies -1147.384583 Eh
Sum of electronic and thermal Enthalpies -1147.383639 Eh
Sum of electronic and thermal Free Energies -1147.462451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7436 -4.5835 0.3930 7.3588

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2247 -130.9147 -133.9233 3.8753 3.9285 -0.1400

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