GENERAL INFO

Title: 000287809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22O3
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: -923.592034279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2708 -3.4287 0.3517 3.6735

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6302 -131.8039 -122.6722 7.4051 0.9490 2.0434

JOB |

Energies

Energy Value Units
SCF Done: -923.592026218 Eh
Zero-point correction 0.360875 Eh
Thermal correction to Energy 0.379385 Eh
Thermal correction to Enthalpy 0.380330 Eh
Thermal correction to Gibbs Free Energy 0.315040 Eh
Sum of electronic and zero-point Energies -923.231151 Eh
Sum of electronic and thermal Energies -923.212641 Eh
Sum of electronic and thermal Enthalpies -923.211697 Eh
Sum of electronic and thermal Free Energies -923.276986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3003 -3.4129 -0.3951 3.6735

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8269 -131.9348 -122.7123 -6.9610 0.8945 -2.1047

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