GENERAL INFO

Title: 000254066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24O3
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: -1077.00797234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1027 -0.2411 -2.2698 3.1035

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3793 -132.2289 -154.4943 1.0609 -5.3586 -0.3159

JOB |

Energies

Energy Value Units
SCF Done: -1077.00790258 Eh
Zero-point correction 0.402224 Eh
Thermal correction to Energy 0.426045 Eh
Thermal correction to Enthalpy 0.426989 Eh
Thermal correction to Gibbs Free Energy 0.344539 Eh
Sum of electronic and zero-point Energies -1076.605679 Eh
Sum of electronic and thermal Energies -1076.581858 Eh
Sum of electronic and thermal Enthalpies -1076.580913 Eh
Sum of electronic and thermal Free Energies -1076.663363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8918 2.9680 -0.1609 3.1033

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7483 -154.1220 -142.5863 -3.7687 -1.0392 -5.1764

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