GENERAL INFO

Title: 000151613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 20 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: -1527.45728076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6042 -1.9141 -1.5274 2.9275

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9000 -166.5317 -201.5405 13.5625 8.6748 -2.7639

JOB |

Energies

Energy Value Units
SCF Done: -1527.45727361 Eh
Zero-point correction 0.401476 Eh
Thermal correction to Energy 0.428335 Eh
Thermal correction to Enthalpy 0.429279 Eh
Thermal correction to Gibbs Free Energy 0.343613 Eh
Sum of electronic and zero-point Energies -1527.055798 Eh
Sum of electronic and thermal Energies -1527.028939 Eh
Sum of electronic and thermal Enthalpies -1527.027995 Eh
Sum of electronic and thermal Free Energies -1527.113661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6093 1.8985 -1.5412 2.9274

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9310 -166.2531 -201.7396 12.7830 -8.1826 2.6706

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