GENERAL INFO

Title: 000191555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115102
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: -923.516804005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5557 -3.0561 2.8692 5.4968

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9361 -123.3205 -123.5016 13.5779 2.8574 6.0006

JOB |

Energies

Energy Value Units
SCF Done: -923.516693996 Eh
Zero-point correction 0.357168 Eh
Thermal correction to Energy 0.376718 Eh
Thermal correction to Enthalpy 0.377662 Eh
Thermal correction to Gibbs Free Energy 0.310001 Eh
Sum of electronic and zero-point Energies -923.159526 Eh
Sum of electronic and thermal Energies -923.139976 Eh
Sum of electronic and thermal Enthalpies -923.139032 Eh
Sum of electronic and thermal Free Energies -923.206693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7340 2.1832 3.3920 5.4968

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8620 -120.0014 -126.4511 12.8344 3.7819 -5.7715

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