GENERAL INFO

Title: 000229138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H30O2
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: -815.149962309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3755 0.6254 1.2794 1.9799

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0740 -110.0611 -123.1577 -3.2437 -9.8670 -2.4178

JOB |

Energies

Energy Value Units
SCF Done: -815.149987038 Eh
Zero-point correction 0.436369 Eh
Thermal correction to Energy 0.458544 Eh
Thermal correction to Enthalpy 0.459488 Eh
Thermal correction to Gibbs Free Energy 0.381018 Eh
Sum of electronic and zero-point Energies -814.713618 Eh
Sum of electronic and thermal Energies -814.691443 Eh
Sum of electronic and thermal Enthalpies -814.690499 Eh
Sum of electronic and thermal Free Energies -814.768969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4384 0.4194 -1.2936 1.9795

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9495 -109.6406 -122.7522 1.6754 -10.1030 0.3198

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