GENERAL INFO

Title: 000285695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179107
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: -926.935202656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0809 0.9974 0.9484 2.4949

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3500 -129.1174 -131.6468 -20.1695 -10.1036 -0.2702

JOB |

Energies

Energy Value Units
SCF Done: -926.935203588 Eh
Zero-point correction 0.412400 Eh
Thermal correction to Energy 0.432615 Eh
Thermal correction to Enthalpy 0.433560 Eh
Thermal correction to Gibbs Free Energy 0.364831 Eh
Sum of electronic and zero-point Energies -926.522803 Eh
Sum of electronic and thermal Energies -926.502588 Eh
Sum of electronic and thermal Enthalpies -926.501644 Eh
Sum of electronic and thermal Free Energies -926.570372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0651 1.0367 -0.9413 2.4951

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5941 -129.8457 -131.6033 20.2848 -10.0367 0.4083

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