GENERAL INFO

Title: 000249279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153449
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: -850.598200543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1474 -0.3350 -2.3733 2.6573

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2707 -117.5518 -130.7640 -3.6930 2.5601 -2.1710

JOB |

Energies

Energy Value Units
SCF Done: -850.598158154 Eh
Zero-point correction 0.381002 Eh
Thermal correction to Energy 0.402734 Eh
Thermal correction to Enthalpy 0.403678 Eh
Thermal correction to Gibbs Free Energy 0.326459 Eh
Sum of electronic and zero-point Energies -850.217156 Eh
Sum of electronic and thermal Energies -850.195424 Eh
Sum of electronic and thermal Enthalpies -850.194480 Eh
Sum of electronic and thermal Free Energies -850.271699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0375 -0.6306 -2.3636 2.6572

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6766 -118.7940 -130.1299 -3.3503 3.1693 -2.6043

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