GENERAL INFO

Title: 000220291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22O2
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: -848.445822800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.4500 0.0000 2.4500

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7428 -104.1046 -124.9985 0.0000 -4.9193 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -848.445831819 Eh
Zero-point correction 0.351737 Eh
Thermal correction to Energy 0.372254 Eh
Thermal correction to Enthalpy 0.373198 Eh
Thermal correction to Gibbs Free Energy 0.301304 Eh
Sum of electronic and zero-point Energies -848.094095 Eh
Sum of electronic and thermal Energies -848.073578 Eh
Sum of electronic and thermal Enthalpies -848.072634 Eh
Sum of electronic and thermal Free Energies -848.144528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.4499 0.0000 2.4499

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5644 -103.4091 -125.1768 0.0000 4.6120 0.0000

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