GENERAL INFO

Title: 000254764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24O
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: -774.453839402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7926 -1.0380 -1.1508 3.1938

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6753 -111.4936 -115.8620 10.4477 8.4493 -1.4390

JOB |

Energies

Energy Value Units
SCF Done: -774.453848188 Eh
Zero-point correction 0.373508 Eh
Thermal correction to Energy 0.390574 Eh
Thermal correction to Enthalpy 0.391518 Eh
Thermal correction to Gibbs Free Energy 0.330688 Eh
Sum of electronic and zero-point Energies -774.080341 Eh
Sum of electronic and thermal Energies -774.063275 Eh
Sum of electronic and thermal Enthalpies -774.062330 Eh
Sum of electronic and thermal Free Energies -774.123160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7697 1.0962 1.1517 3.1937

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1077 -111.7764 -115.9446 -10.6470 -8.3911 -1.6327

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