GENERAL INFO

Title: 000117129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 36 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: -856.742636057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0722 -0.6401 -2.3290 2.4165

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7056 -127.2007 -126.2875 2.6049 -9.3317 -1.3539

JOB |

Energies

Energy Value Units
SCF Done: -856.742650350 Eh
Zero-point correction 0.504340 Eh
Thermal correction to Energy 0.531225 Eh
Thermal correction to Enthalpy 0.532169 Eh
Thermal correction to Gibbs Free Energy 0.442683 Eh
Sum of electronic and zero-point Energies -856.238311 Eh
Sum of electronic and thermal Energies -856.211425 Eh
Sum of electronic and thermal Enthalpies -856.210481 Eh
Sum of electronic and thermal Free Energies -856.299968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1180 0.6265 2.3310 2.4166

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9222 -126.9841 -126.4340 -2.7278 9.0161 -2.0036

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