GENERAL INFO

Title: 000226168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20O2
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: -809.164316787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1647 2.1491 -1.0718 2.6691

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2067 -90.1157 -107.9954 1.1333 1.9300 -1.0013

JOB |

Energies

Energy Value Units
SCF Done: -809.164314181 Eh
Zero-point correction 0.325369 Eh
Thermal correction to Energy 0.343629 Eh
Thermal correction to Enthalpy 0.344574 Eh
Thermal correction to Gibbs Free Energy 0.275809 Eh
Sum of electronic and zero-point Energies -808.838945 Eh
Sum of electronic and thermal Energies -808.820685 Eh
Sum of electronic and thermal Enthalpies -808.819741 Eh
Sum of electronic and thermal Free Energies -808.888505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1933 -2.0566 1.2135 2.6695

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3394 -90.7053 -107.7462 0.7645 -0.3147 -1.3377

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