GENERAL INFO

Title: 000232857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20O2
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: -847.242488222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7529 -1.2341 1.2350 1.9014

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4154 -113.5375 -120.1053 2.9592 -0.7577 -5.5239

JOB |

Energies

Energy Value Units
SCF Done: -847.242479487 Eh
Zero-point correction 0.330729 Eh
Thermal correction to Energy 0.349161 Eh
Thermal correction to Enthalpy 0.350106 Eh
Thermal correction to Gibbs Free Energy 0.286212 Eh
Sum of electronic and zero-point Energies -846.911750 Eh
Sum of electronic and thermal Energies -846.893318 Eh
Sum of electronic and thermal Enthalpies -846.892374 Eh
Sum of electronic and thermal Free Energies -846.956268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7484 -1.2194 1.2521 1.9013

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3543 -113.7138 -120.0740 2.9397 -0.8845 -5.5365

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