GENERAL INFO

Title: 000237569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H22O3
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: -1113.86108485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5012 -4.3252 4.1401 6.0083

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7609 -160.9482 -150.4053 -18.6718 7.0710 7.9603

JOB |

Energies

Energy Value Units
SCF Done: -1113.86106600 Eh
Zero-point correction 0.388998 Eh
Thermal correction to Energy 0.411074 Eh
Thermal correction to Enthalpy 0.412018 Eh
Thermal correction to Gibbs Free Energy 0.335597 Eh
Sum of electronic and zero-point Energies -1113.472068 Eh
Sum of electronic and thermal Energies -1113.449992 Eh
Sum of electronic and thermal Enthalpies -1113.449048 Eh
Sum of electronic and thermal Free Energies -1113.525469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4251 -5.5518 -2.2580 6.0085

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2183 -165.4126 -146.4975 19.8495 -0.1942 -2.2580

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