GENERAL INFO

Title: 000297162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H18O2
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: -1036.30126219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8072 -1.3078 -0.4174 2.2694

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7636 -128.0956 -143.2064 -0.5830 -4.6384 5.7875

JOB |

Energies

Energy Value Units
SCF Done: -1036.30128784 Eh
Zero-point correction 0.337763 Eh
Thermal correction to Energy 0.358144 Eh
Thermal correction to Enthalpy 0.359088 Eh
Thermal correction to Gibbs Free Energy 0.286775 Eh
Sum of electronic and zero-point Energies -1035.963525 Eh
Sum of electronic and thermal Energies -1035.943144 Eh
Sum of electronic and thermal Enthalpies -1035.942200 Eh
Sum of electronic and thermal Free Energies -1036.014513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8354 -1.2807 -0.3786 2.2698

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2289 -126.8250 -144.9635 -1.2071 -3.5477 3.7995

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