GENERAL INFO

Title: 000149445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 O 5
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: -1070.23704647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4895 -5.4446 -1.3086 7.8416

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5680 -135.2885 -120.5297 21.8667 4.6746 0.3223

JOB |

Energies

Energy Value Units
SCF Done: -1070.23706135 Eh
Zero-point correction 0.297183 Eh
Thermal correction to Energy 0.318291 Eh
Thermal correction to Enthalpy 0.319235 Eh
Thermal correction to Gibbs Free Energy 0.245073 Eh
Sum of electronic and zero-point Energies -1069.939878 Eh
Sum of electronic and thermal Energies -1069.918770 Eh
Sum of electronic and thermal Enthalpies -1069.917826 Eh
Sum of electronic and thermal Free Energies -1069.991988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5741 1.4530 1.4175 7.8414

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5607 -117.0918 -124.3405 0.6682 10.3554 -2.5382

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