GENERAL INFO

Title: 000221954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H30O3
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: -890.306043756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4242 2.3242 -2.8082 3.6698

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2375 -123.4122 -131.0382 -11.8233 12.0170 6.0002

JOB |

Energies

Energy Value Units
SCF Done: -890.305998612 Eh
Zero-point correction 0.443120 Eh
Thermal correction to Energy 0.465228 Eh
Thermal correction to Enthalpy 0.466172 Eh
Thermal correction to Gibbs Free Energy 0.386124 Eh
Sum of electronic and zero-point Energies -889.862879 Eh
Sum of electronic and thermal Energies -889.840771 Eh
Sum of electronic and thermal Enthalpies -889.839827 Eh
Sum of electronic and thermal Free Energies -889.919875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3138 -3.5672 0.8034 3.6700

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2708 -132.5062 -120.1302 -16.7369 5.0927 0.2127

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