GENERAL INFO

Title: 000146665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 O 8
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: -1412.19602076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1011 -5.6209 2.4864 6.8843

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1106 -168.9459 -169.1448 12.0188 -0.9086 6.9891

JOB |

Energies

Energy Value Units
SCF Done: -1412.19603744 Eh
Zero-point correction 0.368582 Eh
Thermal correction to Energy 0.396954 Eh
Thermal correction to Enthalpy 0.397899 Eh
Thermal correction to Gibbs Free Energy 0.307319 Eh
Sum of electronic and zero-point Energies -1411.827456 Eh
Sum of electronic and thermal Energies -1411.799083 Eh
Sum of electronic and thermal Enthalpies -1411.798139 Eh
Sum of electronic and thermal Free Energies -1411.888719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1856 -5.8734 1.6609 6.8850

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5673 -170.2094 -166.8972 12.7478 1.1333 7.3194

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