GENERAL INFO

Title: 000073485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 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: -1300.20782795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4495 -4.3684 0.3233 6.2439

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7798 -165.4952 -172.7967 2.3428 -8.9731 -27.1391

JOB |

Energies

Energy Value Units
SCF Done: -1300.20780113 Eh
Zero-point correction 0.382183 Eh
Thermal correction to Energy 0.408263 Eh
Thermal correction to Enthalpy 0.409207 Eh
Thermal correction to Gibbs Free Energy 0.324761 Eh
Sum of electronic and zero-point Energies -1299.825618 Eh
Sum of electronic and thermal Energies -1299.799538 Eh
Sum of electronic and thermal Enthalpies -1299.798594 Eh
Sum of electronic and thermal Free Energies -1299.883040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1614 -5.2065 -1.3699 6.2433

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2531 -177.5127 -159.7853 -9.1002 -1.8753 26.7486

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