GENERAL INFO

Title: 000188152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 20 O 3
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: -1150.75870899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2179 -0.1163 1.8627 4.6123

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3139 -144.2753 -163.7919 -2.5222 -3.0281 -3.0304

JOB |

Energies

Energy Value Units
SCF Done: -1150.75868441 Eh
Zero-point correction 0.371866 Eh
Thermal correction to Energy 0.394795 Eh
Thermal correction to Enthalpy 0.395740 Eh
Thermal correction to Gibbs Free Energy 0.319879 Eh
Sum of electronic and zero-point Energies -1150.386818 Eh
Sum of electronic and thermal Energies -1150.363889 Eh
Sum of electronic and thermal Enthalpies -1150.362945 Eh
Sum of electronic and thermal Free Energies -1150.438805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2508 0.4539 1.7307 4.6120

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3366 -143.6433 -164.0408 -5.2645 5.5869 2.3038

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