GENERAL INFO

Title: 000105656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 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: -1029.87333632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4724 2.9181 0.0527 2.9566

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8762 -127.3384 -126.6596 -18.4382 -0.3744 0.1084

JOB |

Energies

Energy Value Units
SCF Done: -1029.87333025 Eh
Zero-point correction 0.248328 Eh
Thermal correction to Energy 0.267738 Eh
Thermal correction to Enthalpy 0.268682 Eh
Thermal correction to Gibbs Free Energy 0.198944 Eh
Sum of electronic and zero-point Energies -1029.625002 Eh
Sum of electronic and thermal Energies -1029.605593 Eh
Sum of electronic and thermal Enthalpies -1029.604648 Eh
Sum of electronic and thermal Free Energies -1029.674386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5293 -2.9088 -0.0009 2.9566

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1454 -128.3618 -126.6632 18.1196 0.0865 -0.0211

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