GENERAL INFO

Title: 000229242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26O2
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: -926.907489671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1248 3.0973 0.0588 3.1004

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9467 -120.8888 -138.3290 -0.3255 -5.6053 0.2616

JOB |

Energies

Energy Value Units
SCF Done: -926.907468804 Eh
Zero-point correction 0.408074 Eh
Thermal correction to Energy 0.431108 Eh
Thermal correction to Enthalpy 0.432052 Eh
Thermal correction to Gibbs Free Energy 0.348803 Eh
Sum of electronic and zero-point Energies -926.499395 Eh
Sum of electronic and thermal Energies -926.476361 Eh
Sum of electronic and thermal Enthalpies -926.475417 Eh
Sum of electronic and thermal Free Energies -926.558666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1304 -3.0704 0.4127 3.1008

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8397 -121.4370 -138.1201 1.1522 5.2776 -2.3407

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