GENERAL INFO

Title: 000187615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111429
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: -1222.52244424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9353 0.2179 5.8257 6.5271

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8601 -132.3888 -168.9857 -5.4221 7.0680 12.6735

JOB |

Energies

Energy Value Units
SCF Done: -1222.52244371 Eh
Zero-point correction 0.322220 Eh
Thermal correction to Energy 0.344406 Eh
Thermal correction to Enthalpy 0.345350 Eh
Thermal correction to Gibbs Free Energy 0.270453 Eh
Sum of electronic and zero-point Energies -1222.200224 Eh
Sum of electronic and thermal Energies -1222.178038 Eh
Sum of electronic and thermal Enthalpies -1222.177094 Eh
Sum of electronic and thermal Free Energies -1222.251991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9939 -0.2751 -5.7937 6.5273

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8747 -132.1534 -168.9868 5.6040 -8.3403 12.7125

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