GENERAL INFO

Title: 000244576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H30O3
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: -1080.55008765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5429 0.7096 -1.6300 3.9639

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.7663 -140.0600 -156.2386 -4.3084 24.7606 -0.7310

JOB |

Energies

Energy Value Units
SCF Done: -1080.54997815 Eh
Zero-point correction 0.471438 Eh
Thermal correction to Energy 0.495136 Eh
Thermal correction to Enthalpy 0.496080 Eh
Thermal correction to Gibbs Free Energy 0.419592 Eh
Sum of electronic and zero-point Energies -1080.078541 Eh
Sum of electronic and thermal Energies -1080.054842 Eh
Sum of electronic and thermal Enthalpies -1080.053898 Eh
Sum of electronic and thermal Free Energies -1080.130387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5345 0.9141 1.5439 3.9638

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.7672 -140.0855 -156.5876 7.4820 24.3948 -1.5391

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