GENERAL INFO

Title: 000152348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -850.601112850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1683 -1.3369 0.0071 1.3475

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6103 -109.7459 -123.2340 4.0764 1.3630 3.4914

JOB |

Energies

Energy Value Units
SCF Done: -850.600942659 Eh
Zero-point correction 0.385144 Eh
Thermal correction to Energy 0.404526 Eh
Thermal correction to Enthalpy 0.405470 Eh
Thermal correction to Gibbs Free Energy 0.335291 Eh
Sum of electronic and zero-point Energies -850.215799 Eh
Sum of electronic and thermal Energies -850.196417 Eh
Sum of electronic and thermal Enthalpies -850.195473 Eh
Sum of electronic and thermal Free Energies -850.265652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1438 1.3342 -0.1268 1.3479

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2220 -110.5102 -122.7080 4.2807 -2.1403 -4.4691

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