GENERAL INFO

Title: 000247007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151272
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: -847.230772127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2409 -4.3233 0.8394 4.5755

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5200 -116.0042 -115.7037 2.9080 13.2245 -0.2930

JOB |

Energies

Energy Value Units
SCF Done: -847.230766801 Eh
Zero-point correction 0.331964 Eh
Thermal correction to Energy 0.350104 Eh
Thermal correction to Enthalpy 0.351048 Eh
Thermal correction to Gibbs Free Energy 0.285137 Eh
Sum of electronic and zero-point Energies -846.898802 Eh
Sum of electronic and thermal Energies -846.880663 Eh
Sum of electronic and thermal Enthalpies -846.879719 Eh
Sum of electronic and thermal Free Energies -846.945630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2937 4.3461 -0.6095 4.5753

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6449 -116.3511 -114.6152 -1.2157 -11.2320 -0.2490

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