GENERAL INFO

Title: 000263904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H26O2
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: -850.801668201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6856 -0.0156 1.0998 2.0128

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6330 -117.4065 -127.9420 -5.7011 12.2080 3.3977

JOB |

Energies

Energy Value Units
SCF Done: -850.801707209 Eh
Zero-point correction 0.400054 Eh
Thermal correction to Energy 0.419611 Eh
Thermal correction to Enthalpy 0.420555 Eh
Thermal correction to Gibbs Free Energy 0.354192 Eh
Sum of electronic and zero-point Energies -850.401653 Eh
Sum of electronic and thermal Energies -850.382097 Eh
Sum of electronic and thermal Enthalpies -850.381152 Eh
Sum of electronic and thermal Free Energies -850.447515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6733 0.3356 1.0675 2.0130

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4758 -116.2844 -128.9449 -2.2175 13.1102 -0.2651

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