GENERAL INFO

Title: 000223368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131878
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: -847.230935713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6225 -3.6452 0.4123 4.0112

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4155 -112.7310 -117.1267 -2.5060 -5.5607 -4.4680

JOB |

Energies

Energy Value Units
SCF Done: -847.230950448 Eh
Zero-point correction 0.332826 Eh
Thermal correction to Energy 0.350062 Eh
Thermal correction to Enthalpy 0.351006 Eh
Thermal correction to Gibbs Free Energy 0.288883 Eh
Sum of electronic and zero-point Energies -846.898124 Eh
Sum of electronic and thermal Energies -846.880889 Eh
Sum of electronic and thermal Enthalpies -846.879944 Eh
Sum of electronic and thermal Free Energies -846.942068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6352 3.6523 0.2797 4.0115

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2205 -112.3963 -117.4741 -2.0170 5.6866 4.2157

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