GENERAL INFO

Title: 000157693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 O 3
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: -923.546149968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7457 -0.2928 2.6588 6.3378

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3396 -122.9675 -123.3499 -1.8467 -6.2905 3.5743

JOB |

Energies

Energy Value Units
SCF Done: -923.546188846 Eh
Zero-point correction 0.359943 Eh
Thermal correction to Energy 0.378802 Eh
Thermal correction to Enthalpy 0.379747 Eh
Thermal correction to Gibbs Free Energy 0.313912 Eh
Sum of electronic and zero-point Energies -923.186246 Eh
Sum of electronic and thermal Energies -923.167386 Eh
Sum of electronic and thermal Enthalpies -923.166442 Eh
Sum of electronic and thermal Free Energies -923.232277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7110 -0.3157 2.7303 6.3380

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8790 -122.8563 -123.4745 -2.5475 -5.3989 3.4666

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