GENERAL INFO

Title: 000235318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18O4
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: -1148.54040462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0734 6.3587 -0.7397 6.4020

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7956 -163.2298 -154.4132 3.7960 2.5498 1.4080

JOB |

Energies

Energy Value Units
SCF Done: -1148.54042391 Eh
Zero-point correction 0.341759 Eh
Thermal correction to Energy 0.361431 Eh
Thermal correction to Enthalpy 0.362375 Eh
Thermal correction to Gibbs Free Energy 0.292428 Eh
Sum of electronic and zero-point Energies -1148.198665 Eh
Sum of electronic and thermal Energies -1148.178993 Eh
Sum of electronic and thermal Enthalpies -1148.178049 Eh
Sum of electronic and thermal Free Energies -1148.247996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1403 -6.3998 0.0962 6.4021

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6931 -164.5797 -154.3735 3.7229 -0.8119 0.2397

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