GENERAL INFO

Title: 000185789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 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: -1223.75894047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0020 -3.7599 0.6079 5.5247

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2852 -165.4516 -154.9838 7.5913 -3.4063 -6.9281

JOB |

Energies

Energy Value Units
SCF Done: -1223.75894848 Eh
Zero-point correction 0.343161 Eh
Thermal correction to Energy 0.367462 Eh
Thermal correction to Enthalpy 0.368407 Eh
Thermal correction to Gibbs Free Energy 0.286113 Eh
Sum of electronic and zero-point Energies -1223.415787 Eh
Sum of electronic and thermal Energies -1223.391486 Eh
Sum of electronic and thermal Enthalpies -1223.390542 Eh
Sum of electronic and thermal Free Energies -1223.472835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8380 -3.8909 0.8082 5.5247

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7253 -166.2224 -154.3663 5.7150 -4.1717 -6.0783

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