GENERAL INFO

Title: 000259032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24O2
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: -811.564133063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9708 -2.2693 -2.4122 3.4513

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4672 -115.0068 -113.9533 1.8098 -12.7388 -5.6850

JOB |

Energies

Energy Value Units
SCF Done: -811.564081086 Eh
Zero-point correction 0.370927 Eh
Thermal correction to Energy 0.389557 Eh
Thermal correction to Enthalpy 0.390502 Eh
Thermal correction to Gibbs Free Energy 0.323064 Eh
Sum of electronic and zero-point Energies -811.193154 Eh
Sum of electronic and thermal Energies -811.174524 Eh
Sum of electronic and thermal Enthalpies -811.173579 Eh
Sum of electronic and thermal Free Energies -811.241017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0035 1.7820 2.7796 3.4509

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3234 -112.9971 -116.3980 -4.1886 12.4552 -5.5935

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