GENERAL INFO

Title: 000068066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 O 8
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: -1335.03608751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3261 3.4084 0.8303 7.2337

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1331 -156.5681 -158.2311 10.0346 -13.4757 0.0949

JOB |

Energies

Energy Value Units
SCF Done: -1335.03604097 Eh
Zero-point correction 0.334607 Eh
Thermal correction to Energy 0.360411 Eh
Thermal correction to Enthalpy 0.361355 Eh
Thermal correction to Gibbs Free Energy 0.277551 Eh
Sum of electronic and zero-point Energies -1334.701434 Eh
Sum of electronic and thermal Energies -1334.675630 Eh
Sum of electronic and thermal Enthalpies -1334.674686 Eh
Sum of electronic and thermal Free Energies -1334.758490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3533 3.4445 -0.3094 7.2335

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7394 -156.6436 -156.2537 6.9092 -14.7349 -0.4532

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