GENERAL INFO

Title: 000118233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 O 1
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: -775.692477018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7582 -0.8991 -0.0006 1.1761

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5830 -103.0599 -119.8632 1.2578 0.0002 0.0057

JOB |

Energies

Energy Value Units
SCF Done: -775.692480026 Eh
Zero-point correction 0.397813 Eh
Thermal correction to Energy 0.415800 Eh
Thermal correction to Enthalpy 0.416744 Eh
Thermal correction to Gibbs Free Energy 0.349942 Eh
Sum of electronic and zero-point Energies -775.294667 Eh
Sum of electronic and thermal Energies -775.276680 Eh
Sum of electronic and thermal Enthalpies -775.275736 Eh
Sum of electronic and thermal Free Energies -775.342538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7537 0.9029 0.0005 1.1761

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5643 -102.9312 -119.8632 -1.2528 0.0006 0.0015

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