GENERAL INFO

Title: 000072722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 12 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: -1181.09887888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9864 -7.9718 0.6385 10.6192

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2611 -133.8511 -134.8773 -2.4620 0.9954 -5.3228

JOB |

Energies

Energy Value Units
SCF Done: -1181.09892561 Eh
Zero-point correction 0.263267 Eh
Thermal correction to Energy 0.282834 Eh
Thermal correction to Enthalpy 0.283778 Eh
Thermal correction to Gibbs Free Energy 0.216245 Eh
Sum of electronic and zero-point Energies -1180.835659 Eh
Sum of electronic and thermal Energies -1180.816092 Eh
Sum of electronic and thermal Enthalpies -1180.815148 Eh
Sum of electronic and thermal Free Energies -1180.882680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6138 7.3816 0.5568 10.6192

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7543 -133.7357 -134.8845 -0.6684 -0.4536 5.2620

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