GENERAL INFO

Title: 000133880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1146.60247456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1313 2.0820 1.7219 2.9291

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7524 -133.4805 -129.6521 4.8778 9.7987 -4.1319

JOB |

Energies

Energy Value Units
SCF Done: -1146.60249495 Eh
Zero-point correction 0.322444 Eh
Thermal correction to Energy 0.345934 Eh
Thermal correction to Enthalpy 0.346878 Eh
Thermal correction to Gibbs Free Energy 0.264518 Eh
Sum of electronic and zero-point Energies -1146.280051 Eh
Sum of electronic and thermal Energies -1146.256561 Eh
Sum of electronic and thermal Enthalpies -1146.255617 Eh
Sum of electronic and thermal Free Energies -1146.337977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0070 0.2269 2.7410 2.9289

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7364 -123.2788 -136.2573 -5.1131 8.3523 -3.5748

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