GENERAL INFO

Title: 000154212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 32 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: -854.394088716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2216 1.0240 1.0217 3.5315

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7963 -127.9929 -126.9561 4.4376 11.1969 -2.2381

JOB |

Energies

Energy Value Units
SCF Done: -854.394054151 Eh
Zero-point correction 0.459755 Eh
Thermal correction to Energy 0.484603 Eh
Thermal correction to Enthalpy 0.485548 Eh
Thermal correction to Gibbs Free Energy 0.399285 Eh
Sum of electronic and zero-point Energies -853.934299 Eh
Sum of electronic and thermal Energies -853.909451 Eh
Sum of electronic and thermal Enthalpies -853.908507 Eh
Sum of electronic and thermal Free Energies -853.994769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2175 1.2102 0.8095 3.5316

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5170 -128.8545 -126.1667 6.9438 10.3814 -1.9308

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