GENERAL INFO

Title: 000086112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 38 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: -782.836774575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4749 -0.1374 -1.6032 1.6776

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1253 -121.0377 -125.0351 0.7242 4.6824 8.3091

JOB |

Energies

Energy Value Units
SCF Done: -782.836755191 Eh
Zero-point correction 0.524282 Eh
Thermal correction to Energy 0.550681 Eh
Thermal correction to Enthalpy 0.551626 Eh
Thermal correction to Gibbs Free Energy 0.461860 Eh
Sum of electronic and zero-point Energies -782.312473 Eh
Sum of electronic and thermal Energies -782.286074 Eh
Sum of electronic and thermal Enthalpies -782.285130 Eh
Sum of electronic and thermal Free Energies -782.374896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4699 -0.1693 -1.6015 1.6776

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1461 -120.7742 -125.2707 0.7228 4.5114 8.4173

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