GENERAL INFO

Title: 000252471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14O6
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: -1106.13742311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2750 -0.8853 -0.3734 1.5965

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6446 -125.0143 -131.0077 -0.1299 4.8066 1.6495

JOB |

Energies

Energy Value Units
SCF Done: -1106.13738752 Eh
Zero-point correction 0.273230 Eh
Thermal correction to Energy 0.294087 Eh
Thermal correction to Enthalpy 0.295031 Eh
Thermal correction to Gibbs Free Energy 0.222793 Eh
Sum of electronic and zero-point Energies -1105.864158 Eh
Sum of electronic and thermal Energies -1105.843301 Eh
Sum of electronic and thermal Enthalpies -1105.842356 Eh
Sum of electronic and thermal Free Energies -1105.914595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2728 0.9635 -0.0137 1.5964

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2143 -124.6030 -131.0179 1.4936 -5.2106 0.5586

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