GENERAL INFO

Title: 000222411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24O3
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: -886.716240099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0589 -0.7239 -1.3266 1.8453

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3722 -119.0814 -122.5434 -1.4033 -4.1684 -0.4697

JOB |

Energies

Energy Value Units
SCF Done: -886.716091292 Eh
Zero-point correction 0.375627 Eh
Thermal correction to Energy 0.394557 Eh
Thermal correction to Enthalpy 0.395502 Eh
Thermal correction to Gibbs Free Energy 0.324233 Eh
Sum of electronic and zero-point Energies -886.340464 Eh
Sum of electronic and thermal Energies -886.321534 Eh
Sum of electronic and thermal Enthalpies -886.320590 Eh
Sum of electronic and thermal Free Energies -886.391858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0643 -0.5701 -1.3956 1.8454

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5975 -119.6554 -121.7145 -1.4629 -4.2689 -1.2048

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