GENERAL INFO

Title: 000111300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 O 2
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: -926.911877216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5865 -0.2874 1.5161 1.6508

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3047 -127.6408 -133.5848 16.5581 -3.8466 3.3131

JOB |

Energies

Energy Value Units
SCF Done: -926.911881668 Eh
Zero-point correction 0.412160 Eh
Thermal correction to Energy 0.432688 Eh
Thermal correction to Enthalpy 0.433632 Eh
Thermal correction to Gibbs Free Energy 0.364578 Eh
Sum of electronic and zero-point Energies -926.499722 Eh
Sum of electronic and thermal Energies -926.479194 Eh
Sum of electronic and thermal Enthalpies -926.478249 Eh
Sum of electronic and thermal Free Energies -926.547304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5876 0.2798 -1.5173 1.6510

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9731 -128.0904 -133.5179 -16.3504 3.6811 3.2732

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