GENERAL INFO

Title: 000226712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143785
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: -775.692609133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6664 -1.9482 0.1217 4.1537

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0025 -110.9548 -117.8767 -9.2211 0.8385 -0.4610

JOB |

Energies

Energy Value Units
SCF Done: -775.692586450 Eh
Zero-point correction 0.391633 Eh
Thermal correction to Energy 0.412083 Eh
Thermal correction to Enthalpy 0.413027 Eh
Thermal correction to Gibbs Free Energy 0.344231 Eh
Sum of electronic and zero-point Energies -775.300954 Eh
Sum of electronic and thermal Energies -775.280503 Eh
Sum of electronic and thermal Enthalpies -775.279559 Eh
Sum of electronic and thermal Free Energies -775.348356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6015 2.0693 0.0161 4.1537

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8999 -111.6248 -117.8599 9.9822 -0.1459 -0.7580

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