GENERAL INFO

Title: 000150298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 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: -1030.99125082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0825 4.0928 -2.1220 6.1580

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2081 -124.1384 -129.1143 -3.7085 7.5788 1.5837

JOB |

Energies

Energy Value Units
SCF Done: -1030.99126866 Eh
Zero-point correction 0.269303 Eh
Thermal correction to Energy 0.289235 Eh
Thermal correction to Enthalpy 0.290180 Eh
Thermal correction to Gibbs Free Energy 0.219545 Eh
Sum of electronic and zero-point Energies -1030.721966 Eh
Sum of electronic and thermal Energies -1030.702033 Eh
Sum of electronic and thermal Enthalpies -1030.701089 Eh
Sum of electronic and thermal Free Energies -1030.771724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2181 4.0288 1.9736 6.1578

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6307 -123.9394 -129.6178 3.7475 7.2822 -2.0624

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