GENERAL INFO

Title: 000247969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24O
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: -850.593409445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7447 0.2715 -2.2968 2.8971

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6360 -117.7893 -130.1220 -0.0897 0.5171 6.7447

JOB |

Energies

Energy Value Units
SCF Done: -850.593364059 Eh
Zero-point correction 0.379976 Eh
Thermal correction to Energy 0.400739 Eh
Thermal correction to Enthalpy 0.401683 Eh
Thermal correction to Gibbs Free Energy 0.329615 Eh
Sum of electronic and zero-point Energies -850.213388 Eh
Sum of electronic and thermal Energies -850.192625 Eh
Sum of electronic and thermal Enthalpies -850.191681 Eh
Sum of electronic and thermal Free Energies -850.263749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7530 -0.2774 -2.2894 2.8968

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6464 -117.5810 -130.3473 -0.0523 -0.4710 -6.5842

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