GENERAL INFO

Title: 000275825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173240
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: -1036.30094229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5339 0.0203 -1.9278 2.4636

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3494 -146.0619 -129.7029 0.1567 -14.7507 -0.1752

JOB |

Energies

Energy Value Units
SCF Done: -1036.30101856 Eh
Zero-point correction 0.341753 Eh
Thermal correction to Energy 0.359520 Eh
Thermal correction to Enthalpy 0.360464 Eh
Thermal correction to Gibbs Free Energy 0.297036 Eh
Sum of electronic and zero-point Energies -1035.959266 Eh
Sum of electronic and thermal Energies -1035.941499 Eh
Sum of electronic and thermal Enthalpies -1035.940555 Eh
Sum of electronic and thermal Free Energies -1036.003982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0899 0.0092 -1.3072 2.4650

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2785 -146.0585 -138.0337 -0.0582 9.1520 -0.0691

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