GENERAL INFO

Title: 000227645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22O
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: -735.261773606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1518 -1.7961 0.2821 4.5325

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1042 -100.5250 -109.0873 6.9028 -0.4616 -0.5147

JOB |

Energies

Energy Value Units
SCF Done: -735.261786557 Eh
Zero-point correction 0.343433 Eh
Thermal correction to Energy 0.361148 Eh
Thermal correction to Enthalpy 0.362093 Eh
Thermal correction to Gibbs Free Energy 0.299080 Eh
Sum of electronic and zero-point Energies -734.918353 Eh
Sum of electronic and thermal Energies -734.900638 Eh
Sum of electronic and thermal Enthalpies -734.899694 Eh
Sum of electronic and thermal Free Energies -734.962707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1457 1.8146 0.2586 4.5328

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6967 -100.6549 -109.0293 7.1743 0.3626 0.8777

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