GENERAL INFO

Title: 000171144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 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: -778.068651595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8372 0.6025 -0.7860 1.2968

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2739 -111.9721 -119.5471 4.5371 -8.8322 -6.2111

JOB |

Energies

Energy Value Units
SCF Done: -778.068660241 Eh
Zero-point correction 0.436476 Eh
Thermal correction to Energy 0.459073 Eh
Thermal correction to Enthalpy 0.460017 Eh
Thermal correction to Gibbs Free Energy 0.380482 Eh
Sum of electronic and zero-point Energies -777.632184 Eh
Sum of electronic and thermal Energies -777.609587 Eh
Sum of electronic and thermal Enthalpies -777.608643 Eh
Sum of electronic and thermal Free Energies -777.688178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8359 0.8431 -0.5219 1.2969

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7186 -108.8340 -122.6845 7.6607 -6.8490 -2.1188

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