GENERAL INFO

Title: 000107437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 O 1
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: -775.674386893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4441 -1.8055 0.9562 3.1856

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0607 -115.7212 -114.4309 -12.2384 5.7546 2.1215

JOB |

Energies

Energy Value Units
SCF Done: -775.674431432 Eh
Zero-point correction 0.398324 Eh
Thermal correction to Energy 0.415362 Eh
Thermal correction to Enthalpy 0.416306 Eh
Thermal correction to Gibbs Free Energy 0.354988 Eh
Sum of electronic and zero-point Energies -775.276107 Eh
Sum of electronic and thermal Energies -775.259070 Eh
Sum of electronic and thermal Enthalpies -775.258126 Eh
Sum of electronic and thermal Free Energies -775.319444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4175 1.8374 0.9636 3.1857

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7141 -115.9672 -114.5034 -12.4113 -5.8190 -2.2610

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