GENERAL INFO

Title: 000158022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 O 7
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: -1295.47090998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0871 1.1119 1.6575 2.2727

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7285 -175.7680 -149.9008 -11.7056 6.5484 -4.0810

JOB |

Energies

Energy Value Units
SCF Done: -1295.47091868 Eh
Zero-point correction 0.295914 Eh
Thermal correction to Energy 0.318719 Eh
Thermal correction to Enthalpy 0.319663 Eh
Thermal correction to Gibbs Free Energy 0.242811 Eh
Sum of electronic and zero-point Energies -1295.175005 Eh
Sum of electronic and thermal Energies -1295.152200 Eh
Sum of electronic and thermal Enthalpies -1295.151255 Eh
Sum of electronic and thermal Free Energies -1295.228108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1160 0.9172 1.7534 2.2718

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6693 -173.9809 -151.0232 -14.0809 5.2117 -6.7033

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