GENERAL INFO

Title: 000298644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187332
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: -885.061343255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5868 1.0098 -0.1355 1.8857

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7758 -129.5946 -121.1493 4.3757 -1.1342 -1.8370

JOB |

Energies

Energy Value Units
SCF Done: -885.061285994 Eh
Zero-point correction 0.324186 Eh
Thermal correction to Energy 0.341869 Eh
Thermal correction to Enthalpy 0.342814 Eh
Thermal correction to Gibbs Free Energy 0.277585 Eh
Sum of electronic and zero-point Energies -884.737100 Eh
Sum of electronic and thermal Energies -884.719417 Eh
Sum of electronic and thermal Enthalpies -884.718472 Eh
Sum of electronic and thermal Free Energies -884.783701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5761 1.0325 -0.0849 1.8861

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7174 -129.4553 -121.3257 4.2551 -0.9975 -2.1975

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