GENERAL INFO

Title: 000246491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24O2
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: -849.600213399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0458 -0.4040 -0.8841 0.9731

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8068 -114.6363 -113.7741 7.1466 -6.2077 0.7634

JOB |

Energies

Energy Value Units
SCF Done: -849.600253219 Eh
Zero-point correction 0.376048 Eh
Thermal correction to Energy 0.395544 Eh
Thermal correction to Enthalpy 0.396488 Eh
Thermal correction to Gibbs Free Energy 0.326911 Eh
Sum of electronic and zero-point Energies -849.224206 Eh
Sum of electronic and thermal Energies -849.204709 Eh
Sum of electronic and thermal Enthalpies -849.203765 Eh
Sum of electronic and thermal Free Energies -849.273342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0506 0.3435 0.9090 0.9730

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6398 -114.9477 -113.6320 -8.3507 5.6038 0.7182

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