GENERAL INFO

Title: 000214946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127693
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: -775.677367837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4203 0.7097 -1.3306 2.0716

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2818 -118.6510 -118.4690 -4.5225 4.1281 -0.7367

JOB |

Energies

Energy Value Units
SCF Done: -775.677447897 Eh
Zero-point correction 0.393171 Eh
Thermal correction to Energy 0.412563 Eh
Thermal correction to Enthalpy 0.413507 Eh
Thermal correction to Gibbs Free Energy 0.346500 Eh
Sum of electronic and zero-point Energies -775.284277 Eh
Sum of electronic and thermal Energies -775.264885 Eh
Sum of electronic and thermal Enthalpies -775.263941 Eh
Sum of electronic and thermal Free Energies -775.330948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3880 -1.5244 -0.1985 2.0712

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2139 -118.0337 -119.2888 5.4119 2.6510 0.1399

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