GENERAL INFO

Title: 000188805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 O 1
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: -926.757034539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6354 -2.3693 -1.1173 4.4808

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3678 -127.5355 -138.8306 12.5257 4.7297 -3.0713

JOB |

Energies

Energy Value Units
SCF Done: -926.757086470 Eh
Zero-point correction 0.399798 Eh
Thermal correction to Energy 0.419113 Eh
Thermal correction to Enthalpy 0.420058 Eh
Thermal correction to Gibbs Free Energy 0.353146 Eh
Sum of electronic and zero-point Energies -926.357288 Eh
Sum of electronic and thermal Energies -926.337973 Eh
Sum of electronic and thermal Enthalpies -926.337029 Eh
Sum of electronic and thermal Free Energies -926.403941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7339 2.3023 0.9120 4.4805

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6100 -126.7134 -137.9138 -12.1527 -4.8221 -1.1338

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