GENERAL INFO

Title: 000151287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94481
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: -923.591534748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3329 3.6570 -1.4842 5.1657

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1260 -114.8102 -125.8381 2.3125 9.4139 0.5750

JOB |

Energies

Energy Value Units
SCF Done: -923.591534953 Eh
Zero-point correction 0.360005 Eh
Thermal correction to Energy 0.378667 Eh
Thermal correction to Enthalpy 0.379611 Eh
Thermal correction to Gibbs Free Energy 0.314919 Eh
Sum of electronic and zero-point Energies -923.231530 Eh
Sum of electronic and thermal Energies -923.212868 Eh
Sum of electronic and thermal Enthalpies -923.211924 Eh
Sum of electronic and thermal Free Energies -923.276616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3402 3.6566 -1.4686 5.1657

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5838 -115.0344 -125.8157 2.5330 9.3164 0.5794

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