GENERAL INFO

Title: 000233432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18O
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: -885.063730036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5240 -1.8468 2.4747 3.1320

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0366 -124.0839 -120.9319 2.8773 2.1957 0.6616

JOB |

Energies

Energy Value Units
SCF Done: -885.063671577 Eh
Zero-point correction 0.323110 Eh
Thermal correction to Energy 0.341555 Eh
Thermal correction to Enthalpy 0.342499 Eh
Thermal correction to Gibbs Free Energy 0.272931 Eh
Sum of electronic and zero-point Energies -884.740561 Eh
Sum of electronic and thermal Energies -884.722117 Eh
Sum of electronic and thermal Enthalpies -884.721172 Eh
Sum of electronic and thermal Free Energies -884.790741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5771 0.9930 2.5166 3.1315

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5992 -118.9911 -121.2652 3.8416 -1.2965 -1.5697

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