GENERAL INFO

Title: 000221730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130656
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: -850.783932770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1375 -0.8372 -0.7722 2.4220

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1096 -123.2936 -119.4680 1.5374 2.8607 -3.5754

JOB |

Energies

Energy Value Units
SCF Done: -850.783842641 Eh
Zero-point correction 0.397136 Eh
Thermal correction to Energy 0.418146 Eh
Thermal correction to Enthalpy 0.419090 Eh
Thermal correction to Gibbs Free Energy 0.344327 Eh
Sum of electronic and zero-point Energies -850.386707 Eh
Sum of electronic and thermal Energies -850.365697 Eh
Sum of electronic and thermal Enthalpies -850.364753 Eh
Sum of electronic and thermal Free Energies -850.439515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1624 0.3726 -1.0260 2.4223

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3684 -119.7245 -123.1157 -0.2005 -2.5544 3.7308

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