GENERAL INFO

Title: 000156224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 O 2
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: -847.244133709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6532 1.0722 1.9782 2.3430

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3922 -120.2769 -112.3300 10.4810 -4.6955 -1.9218

JOB |

Energies

Energy Value Units
SCF Done: -847.244184537 Eh
Zero-point correction 0.330377 Eh
Thermal correction to Energy 0.349155 Eh
Thermal correction to Enthalpy 0.350100 Eh
Thermal correction to Gibbs Free Energy 0.283423 Eh
Sum of electronic and zero-point Energies -846.913807 Eh
Sum of electronic and thermal Energies -846.895029 Eh
Sum of electronic and thermal Enthalpies -846.894085 Eh
Sum of electronic and thermal Free Energies -846.960762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6636 1.4160 -1.7450 2.3432

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4131 -120.8013 -111.5425 -9.3993 -6.4922 0.2938

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