GENERAL INFO

Title: 000169832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 16 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: -1222.50324616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 1.3686 -5.9330 6.0888

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4174 -154.4220 -169.1690 -0.0023 0.0032 -14.8148

JOB |

Energies

Energy Value Units
SCF Done: -1222.50324334 Eh
Zero-point correction 0.322333 Eh
Thermal correction to Energy 0.344553 Eh
Thermal correction to Enthalpy 0.345498 Eh
Thermal correction to Gibbs Free Energy 0.270790 Eh
Sum of electronic and zero-point Energies -1222.180910 Eh
Sum of electronic and thermal Energies -1222.158690 Eh
Sum of electronic and thermal Enthalpies -1222.157746 Eh
Sum of electronic and thermal Free Energies -1222.232453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.5021 -5.9008 6.0890

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4182 -153.5747 -168.8008 0.0008 0.0006 -14.9658

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