GENERAL INFO

Title: 000156388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 O 6
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: -1182.28165861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8099 -0.4586 2.7446 2.8981

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7753 -132.9416 -156.9490 0.6261 11.4956 -2.8740

JOB |

Energies

Energy Value Units
SCF Done: -1182.28166875 Eh
Zero-point correction 0.283093 Eh
Thermal correction to Energy 0.305099 Eh
Thermal correction to Enthalpy 0.306043 Eh
Thermal correction to Gibbs Free Energy 0.230771 Eh
Sum of electronic and zero-point Energies -1181.998576 Eh
Sum of electronic and thermal Energies -1181.976570 Eh
Sum of electronic and thermal Enthalpies -1181.975625 Eh
Sum of electronic and thermal Free Energies -1182.050897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7756 2.0454 1.9008 2.8980

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0063 -138.8517 -150.7322 -7.0240 -10.3566 -10.8053

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