GENERAL INFO

Title: 000187038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112024
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: -1148.59958772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1632 0.2122 0.3818 2.2068

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1643 -142.4909 -144.5290 3.3546 2.6230 -3.7852

JOB |

Energies

Energy Value Units
SCF Done: -1148.59953125 Eh
Zero-point correction 0.340275 Eh
Thermal correction to Energy 0.363057 Eh
Thermal correction to Enthalpy 0.364002 Eh
Thermal correction to Gibbs Free Energy 0.285109 Eh
Sum of electronic and zero-point Energies -1148.259257 Eh
Sum of electronic and thermal Energies -1148.236474 Eh
Sum of electronic and thermal Enthalpies -1148.235530 Eh
Sum of electronic and thermal Free Energies -1148.314423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1400 -0.4193 -0.3407 2.2071

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9269 -142.0237 -144.4997 -3.2750 -2.9079 -3.6382

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