GENERAL INFO

Title: 000077875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53588
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: -1146.62276550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0001 -0.3471 0.3471

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8117 -141.0185 -123.0374 17.5089 0.3675 -0.3520

JOB |

Energies

Energy Value Units
SCF Done: -1146.62276572 Eh
Zero-point correction 0.323919 Eh
Thermal correction to Energy 0.347377 Eh
Thermal correction to Enthalpy 0.348321 Eh
Thermal correction to Gibbs Free Energy 0.266669 Eh
Sum of electronic and zero-point Energies -1146.298846 Eh
Sum of electronic and thermal Energies -1146.275389 Eh
Sum of electronic and thermal Enthalpies -1146.274445 Eh
Sum of electronic and thermal Free Energies -1146.356097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.3470 -0.0071 0.3470

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6157 -123.0544 -141.2210 -0.0119 -17.5660 0.0114

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