GENERAL INFO

Title: 000220372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133502
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: -847.251358989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2808 0.7324 0.0152 1.4755

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9301 -110.1132 -115.6140 8.0004 1.5599 -10.4696

JOB |

Energies

Energy Value Units
SCF Done: -847.251353641 Eh
Zero-point correction 0.330773 Eh
Thermal correction to Energy 0.350301 Eh
Thermal correction to Enthalpy 0.351245 Eh
Thermal correction to Gibbs Free Energy 0.276362 Eh
Sum of electronic and zero-point Energies -846.920581 Eh
Sum of electronic and thermal Energies -846.901053 Eh
Sum of electronic and thermal Enthalpies -846.900109 Eh
Sum of electronic and thermal Free Energies -846.974992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2333 0.7169 0.3772 1.4755

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5080 -103.4939 -123.2559 7.9715 4.9839 -3.4877

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