GENERAL INFO

Title: 000187253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111863
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: -1148.59961377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1948 0.1599 -0.3653 2.2307

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3830 -142.6215 -144.4639 3.4711 -2.7164 3.7993

JOB |

Energies

Energy Value Units
SCF Done: -1148.59955161 Eh
Zero-point correction 0.340310 Eh
Thermal correction to Energy 0.363055 Eh
Thermal correction to Enthalpy 0.364000 Eh
Thermal correction to Gibbs Free Energy 0.285538 Eh
Sum of electronic and zero-point Energies -1148.259241 Eh
Sum of electronic and thermal Energies -1148.236496 Eh
Sum of electronic and thermal Enthalpies -1148.235552 Eh
Sum of electronic and thermal Free Energies -1148.314014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1752 -0.3808 -0.3176 2.2310

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1475 -142.1118 -144.4430 3.3585 3.0159 -3.6395

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