GENERAL INFO

Title: 000028681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 O 4
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: -1148.61795899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0032 -0.0336 -1.5760 1.5763

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5137 -149.3997 -156.4530 -20.5665 0.4237 -0.1126

JOB |

Energies

Energy Value Units
SCF Done: -1148.61793179 Eh
Zero-point correction 0.340214 Eh
Thermal correction to Energy 0.362541 Eh
Thermal correction to Enthalpy 0.363485 Eh
Thermal correction to Gibbs Free Energy 0.288568 Eh
Sum of electronic and zero-point Energies -1148.277718 Eh
Sum of electronic and thermal Energies -1148.255391 Eh
Sum of electronic and thermal Enthalpies -1148.254447 Eh
Sum of electronic and thermal Free Energies -1148.329364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0007 1.5763 1.5763

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3134 -148.5991 -156.4257 20.7859 0.0067 -0.0117

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