GENERAL INFO

Title: 000158031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94770
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: -1146.60924955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8914 2.2234 -1.1156 2.6425

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7933 -151.3762 -139.6433 14.7938 3.8302 8.9810

JOB |

Energies

Energy Value Units
SCF Done: -1146.60922627 Eh
Zero-point correction 0.321872 Eh
Thermal correction to Energy 0.345549 Eh
Thermal correction to Enthalpy 0.346493 Eh
Thermal correction to Gibbs Free Energy 0.267771 Eh
Sum of electronic and zero-point Energies -1146.287354 Eh
Sum of electronic and thermal Energies -1146.263677 Eh
Sum of electronic and thermal Enthalpies -1146.262733 Eh
Sum of electronic and thermal Free Energies -1146.341456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9178 2.1201 1.2826 2.6424

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9192 -149.7261 -141.2417 -15.6321 1.7625 -9.6857

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