GENERAL INFO

Title: 000227650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143015
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: -775.693163419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0339 1.0375 -0.0943 4.1663

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6624 -109.0674 -117.9857 5.5857 -0.2856 1.3273

JOB |

Energies

Energy Value Units
SCF Done: -775.693162923 Eh
Zero-point correction 0.390978 Eh
Thermal correction to Energy 0.411508 Eh
Thermal correction to Enthalpy 0.412452 Eh
Thermal correction to Gibbs Free Energy 0.343831 Eh
Sum of electronic and zero-point Energies -775.302185 Eh
Sum of electronic and thermal Energies -775.281655 Eh
Sum of electronic and thermal Enthalpies -775.280711 Eh
Sum of electronic and thermal Free Energies -775.349332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0813 -0.8388 -0.0211 4.1666

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3692 -108.3235 -118.1037 4.1609 -0.3012 -0.2206

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