GENERAL INFO

Title: 000232871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135815
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: -885.116745121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5303 2.3633 -1.1160 3.0286

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2570 -119.6696 -134.0544 -6.5534 6.0479 -1.2812

JOB |

Energies

Energy Value Units
SCF Done: -885.116707301 Eh
Zero-point correction 0.324020 Eh
Thermal correction to Energy 0.342070 Eh
Thermal correction to Enthalpy 0.343014 Eh
Thermal correction to Gibbs Free Energy 0.276267 Eh
Sum of electronic and zero-point Energies -884.792688 Eh
Sum of electronic and thermal Energies -884.774638 Eh
Sum of electronic and thermal Enthalpies -884.773693 Eh
Sum of electronic and thermal Free Energies -884.840440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4215 2.5134 -0.9128 3.0284

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8097 -119.1848 -135.0837 -6.4187 3.0474 1.5867

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