GENERAL INFO

Title: 000086051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 30 O 2
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: -815.078656598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1829 -0.3965 0.3088 0.5349

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2203 -113.6948 -113.0527 -1.1228 4.1041 1.1967

JOB |

Energies

Energy Value Units
SCF Done: -815.078523168 Eh
Zero-point correction 0.435585 Eh
Thermal correction to Energy 0.456516 Eh
Thermal correction to Enthalpy 0.457460 Eh
Thermal correction to Gibbs Free Energy 0.383010 Eh
Sum of electronic and zero-point Energies -814.642938 Eh
Sum of electronic and thermal Energies -814.622008 Eh
Sum of electronic and thermal Enthalpies -814.621063 Eh
Sum of electronic and thermal Free Energies -814.695513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2010 0.3496 0.3513 0.5349

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2190 -113.4230 -113.3386 -0.1363 -4.2445 -1.0439

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