GENERAL INFO

Title: 000157301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 O 2
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: -925.714455634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3039 -6.2270 1.1382 6.3375

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4218 -137.0843 -132.1916 -2.5693 0.9495 0.7986

JOB |

Energies

Energy Value Units
SCF Done: -925.714443349 Eh
Zero-point correction 0.383900 Eh
Thermal correction to Energy 0.406627 Eh
Thermal correction to Enthalpy 0.407571 Eh
Thermal correction to Gibbs Free Energy 0.330471 Eh
Sum of electronic and zero-point Energies -925.330543 Eh
Sum of electronic and thermal Energies -925.307817 Eh
Sum of electronic and thermal Enthalpies -925.306872 Eh
Sum of electronic and thermal Free Energies -925.383972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3711 6.3066 -0.5009 6.3373

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4998 -136.9312 -132.1586 3.1119 -0.4922 0.6785

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