GENERAL INFO

Title: 000001812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 O 5
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: -1147.58375699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1438 0.4093 -0.0378 0.4355

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8836 -129.3073 -152.7192 3.6726 9.7947 -3.5377

JOB |

Energies

Energy Value Units
SCF Done: -1147.58372495 Eh
Zero-point correction 0.331715 Eh
Thermal correction to Energy 0.353742 Eh
Thermal correction to Enthalpy 0.354686 Eh
Thermal correction to Gibbs Free Energy 0.280773 Eh
Sum of electronic and zero-point Energies -1147.252010 Eh
Sum of electronic and thermal Energies -1147.229983 Eh
Sum of electronic and thermal Enthalpies -1147.229039 Eh
Sum of electronic and thermal Free Energies -1147.302952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1392 -0.3894 -0.1375 0.4358

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8412 -132.1701 -149.8618 6.0592 -8.3598 8.5856

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