GENERAL INFO

Title: 000121628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 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: -886.269313730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4699 -1.4708 -0.8737 1.7741

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7238 -131.0272 -126.8408 -7.6487 -3.3577 -6.6259

JOB |

Energies

Energy Value Units
SCF Done: -886.269187499 Eh
Zero-point correction 0.344417 Eh
Thermal correction to Energy 0.363811 Eh
Thermal correction to Enthalpy 0.364756 Eh
Thermal correction to Gibbs Free Energy 0.293852 Eh
Sum of electronic and zero-point Energies -885.924770 Eh
Sum of electronic and thermal Energies -885.905376 Eh
Sum of electronic and thermal Enthalpies -885.904432 Eh
Sum of electronic and thermal Free Energies -885.975335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5992 1.2527 1.1038 1.7739

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7818 -128.3081 -130.4618 5.8519 2.8815 -7.5715

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