GENERAL INFO

Title: 000228259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142492
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: -1148.54415491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2043 0.1818 -5.1240 5.1313

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1632 -147.4145 -157.3007 -1.3976 -17.1831 15.0536

JOB |

Energies

Energy Value Units
SCF Done: -1148.54416928 Eh
Zero-point correction 0.339610 Eh
Thermal correction to Energy 0.362057 Eh
Thermal correction to Enthalpy 0.363001 Eh
Thermal correction to Gibbs Free Energy 0.286088 Eh
Sum of electronic and zero-point Energies -1148.204559 Eh
Sum of electronic and thermal Energies -1148.182113 Eh
Sum of electronic and thermal Enthalpies -1148.181168 Eh
Sum of electronic and thermal Free Energies -1148.258081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0211 -0.2924 -5.1229 5.1312

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8880 -148.0154 -158.0297 -2.5829 14.8709 -16.0022

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