GENERAL INFO

Title: 000247750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24O2
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: -925.714151225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3118 -2.8757 0.7259 3.7604

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8572 -122.0329 -132.4569 -1.5543 5.1370 1.2504

JOB |

Energies

Energy Value Units
SCF Done: -925.714145201 Eh
Zero-point correction 0.388819 Eh
Thermal correction to Energy 0.408821 Eh
Thermal correction to Enthalpy 0.409765 Eh
Thermal correction to Gibbs Free Energy 0.341468 Eh
Sum of electronic and zero-point Energies -925.325326 Eh
Sum of electronic and thermal Energies -925.305324 Eh
Sum of electronic and thermal Enthalpies -925.304380 Eh
Sum of electronic and thermal Free Energies -925.372677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3230 -2.8696 0.7142 3.7604

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7350 -121.9387 -132.4785 -1.3628 5.1678 1.3185

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