GENERAL INFO

Title: 000246640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24O
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: -850.581255093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7328 -0.3508 -1.2170 2.1463

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3553 -123.4982 -119.6654 0.7232 -1.4401 -2.7172

JOB |

Energies

Energy Value Units
SCF Done: -850.581234382 Eh
Zero-point correction 0.382744 Eh
Thermal correction to Energy 0.402582 Eh
Thermal correction to Enthalpy 0.403526 Eh
Thermal correction to Gibbs Free Energy 0.333243 Eh
Sum of electronic and zero-point Energies -850.198490 Eh
Sum of electronic and thermal Energies -850.178652 Eh
Sum of electronic and thermal Enthalpies -850.177708 Eh
Sum of electronic and thermal Free Energies -850.247992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6988 0.2611 1.2849 2.1459

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7793 -123.1944 -120.0751 -0.9233 1.6997 -2.7787

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