GENERAL INFO

Title: 000237912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H36O2
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: -856.787199070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3374 -0.6863 -1.4383 2.0805

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7613 -131.5257 -127.5362 2.2445 3.8097 -2.4441

JOB |

Energies

Energy Value Units
SCF Done: -856.787208824 Eh
Zero-point correction 0.506535 Eh
Thermal correction to Energy 0.531998 Eh
Thermal correction to Enthalpy 0.532942 Eh
Thermal correction to Gibbs Free Energy 0.448850 Eh
Sum of electronic and zero-point Energies -856.280674 Eh
Sum of electronic and thermal Energies -856.255211 Eh
Sum of electronic and thermal Enthalpies -856.254267 Eh
Sum of electronic and thermal Free Energies -856.338358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3453 0.7343 -1.4069 2.0805

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5516 -131.8109 -127.2826 2.2811 -3.7978 2.3305

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