GENERAL INFO

Title: 000195142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 20 O 2
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: -1037.52267909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3628 -0.5729 0.2661 3.4217

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4874 -130.6824 -148.7533 -24.2662 -3.2121 0.0794

JOB |

Energies

Energy Value Units
SCF Done: -1037.52269034 Eh
Zero-point correction 0.361718 Eh
Thermal correction to Energy 0.382386 Eh
Thermal correction to Enthalpy 0.383330 Eh
Thermal correction to Gibbs Free Energy 0.313312 Eh
Sum of electronic and zero-point Energies -1037.160972 Eh
Sum of electronic and thermal Energies -1037.140305 Eh
Sum of electronic and thermal Enthalpies -1037.139360 Eh
Sum of electronic and thermal Free Energies -1037.209379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3679 -0.5356 -0.2781 3.4216

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0880 -131.2115 -148.7364 24.2080 -2.5686 0.3645

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