GENERAL INFO

Title: 000044281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 O 1
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: -885.080652942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5796 -0.5509 1.1141 1.3714

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3323 -108.7578 -136.4291 3.4245 -4.9276 -6.0885

JOB |

Energies

Energy Value Units
SCF Done: -885.080718611 Eh
Zero-point correction 0.324401 Eh
Thermal correction to Energy 0.342444 Eh
Thermal correction to Enthalpy 0.343388 Eh
Thermal correction to Gibbs Free Energy 0.276943 Eh
Sum of electronic and zero-point Energies -884.756317 Eh
Sum of electronic and thermal Energies -884.738274 Eh
Sum of electronic and thermal Enthalpies -884.737330 Eh
Sum of electronic and thermal Free Energies -884.803775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6375 -0.4743 -1.1181 1.3716

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7728 -109.6913 -136.2649 -3.1367 -5.2768 5.8629

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