GENERAL INFO

Title: 000247859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H28O
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: -852.965891572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7400 1.1254 -2.2793 3.0805

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5772 -121.6528 -129.8635 1.1420 -12.7066 0.0126

JOB |

Energies

Energy Value Units
SCF Done: -852.965880505 Eh
Zero-point correction 0.430335 Eh
Thermal correction to Energy 0.449978 Eh
Thermal correction to Enthalpy 0.450923 Eh
Thermal correction to Gibbs Free Energy 0.383350 Eh
Sum of electronic and zero-point Energies -852.535545 Eh
Sum of electronic and thermal Energies -852.515902 Eh
Sum of electronic and thermal Enthalpies -852.514958 Eh
Sum of electronic and thermal Free Energies -852.582530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7434 -1.1283 -2.2752 3.0805

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2874 -121.7306 -129.8873 1.0787 12.5263 -0.0877

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