GENERAL INFO

Title: 000250823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H30O2
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: -1005.40680083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2950 3.1028 0.5141 5.3234

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.3341 -142.6072 -145.9449 -12.5367 22.0917 2.1926

JOB |

Energies

Energy Value Units
SCF Done: -1005.40674794 Eh
Zero-point correction 0.466560 Eh
Thermal correction to Energy 0.489755 Eh
Thermal correction to Enthalpy 0.490699 Eh
Thermal correction to Gibbs Free Energy 0.415453 Eh
Sum of electronic and zero-point Energies -1004.940188 Eh
Sum of electronic and thermal Energies -1004.916993 Eh
Sum of electronic and thermal Enthalpies -1004.916049 Eh
Sum of electronic and thermal Free Energies -1004.991295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3433 3.0502 0.4152 5.3236

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.9209 -142.9533 -145.7110 -12.4692 22.2054 2.2003

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