GENERAL INFO

Title: 000219167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22O
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: -773.272311479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4921 -0.8096 -1.7289 1.9715

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1661 -104.5870 -120.0225 0.0002 -8.4332 -4.5652

JOB |

Energies

Energy Value Units
SCF Done: -773.272323064 Eh
Zero-point correction 0.349466 Eh
Thermal correction to Energy 0.367754 Eh
Thermal correction to Enthalpy 0.368698 Eh
Thermal correction to Gibbs Free Energy 0.303440 Eh
Sum of electronic and zero-point Energies -772.922857 Eh
Sum of electronic and thermal Energies -772.904569 Eh
Sum of electronic and thermal Enthalpies -772.903625 Eh
Sum of electronic and thermal Free Energies -772.968883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4221 -0.6579 1.8102 1.9717

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9684 -104.0276 -121.6157 -1.2794 -8.0109 2.6009

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