GENERAL INFO

Title: 000253747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158135
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: -850.523516894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9836 -1.2235 1.0423 1.8843

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9297 -121.1524 -126.7129 1.3103 -5.6534 2.9459

JOB |

Energies

Energy Value Units
SCF Done: -850.523512608 Eh
Zero-point correction 0.384420 Eh
Thermal correction to Energy 0.403264 Eh
Thermal correction to Enthalpy 0.404208 Eh
Thermal correction to Gibbs Free Energy 0.339086 Eh
Sum of electronic and zero-point Energies -850.139092 Eh
Sum of electronic and thermal Energies -850.120249 Eh
Sum of electronic and thermal Enthalpies -850.119305 Eh
Sum of electronic and thermal Free Energies -850.184426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9693 1.2464 1.0286 1.8844

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2446 -121.3547 -126.3208 1.3657 5.6919 -3.0284

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