GENERAL INFO

Title: 000299975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187692
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: -1148.58551871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9660 -1.5194 1.5350 2.3660

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9776 -144.3063 -154.7996 8.6898 6.1072 0.6392

JOB |

Energies

Energy Value Units
SCF Done: -1148.58552359 Eh
Zero-point correction 0.338169 Eh
Thermal correction to Energy 0.361666 Eh
Thermal correction to Enthalpy 0.362611 Eh
Thermal correction to Gibbs Free Energy 0.280841 Eh
Sum of electronic and zero-point Energies -1148.247355 Eh
Sum of electronic and thermal Energies -1148.223857 Eh
Sum of electronic and thermal Enthalpies -1148.222913 Eh
Sum of electronic and thermal Free Energies -1148.304682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9828 -1.2672 -1.7402 2.3664

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2164 -144.0335 -154.8293 -10.0113 4.7087 0.8890

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