GENERAL INFO

Title: 000035764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 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: -1145.38957253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -0.0010 0.0033 0.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8485 -131.2312 -143.7736 23.8885 1.5921 0.8760

JOB |

Energies

Energy Value Units
SCF Done: -1145.38955197 Eh
Zero-point correction 0.299566 Eh
Thermal correction to Energy 0.322355 Eh
Thermal correction to Enthalpy 0.323299 Eh
Thermal correction to Gibbs Free Energy 0.243420 Eh
Sum of electronic and zero-point Energies -1145.089986 Eh
Sum of electronic and thermal Energies -1145.067197 Eh
Sum of electronic and thermal Enthalpies -1145.066253 Eh
Sum of electronic and thermal Free Energies -1145.146132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 0.0008 0.0034 0.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3416 -131.6778 -143.8337 23.3758 0.1038 -0.0091

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