GENERAL INFO

Title: 000226424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H26O
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: -775.681937889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7638 -3.2029 -0.8905 3.7633

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5766 -119.2893 -118.2278 -12.6772 -4.6223 -1.2542

JOB |

Energies

Energy Value Units
SCF Done: -775.681967976 Eh
Zero-point correction 0.389794 Eh
Thermal correction to Energy 0.410439 Eh
Thermal correction to Enthalpy 0.411383 Eh
Thermal correction to Gibbs Free Energy 0.343254 Eh
Sum of electronic and zero-point Energies -775.292174 Eh
Sum of electronic and thermal Energies -775.271529 Eh
Sum of electronic and thermal Enthalpies -775.270585 Eh
Sum of electronic and thermal Free Energies -775.338714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7675 3.2255 0.7969 3.7633

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8956 -118.4414 -118.6932 13.1179 3.7960 -2.1777

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