GENERAL INFO

Title: 000273189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170718
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: -923.586711645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5913 0.5239 3.2115 4.1597

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.4688 -112.5629 -126.5559 -6.1286 -21.2679 -1.0313

JOB |

Energies

Energy Value Units
SCF Done: -923.586711864 Eh
Zero-point correction 0.361481 Eh
Thermal correction to Energy 0.379797 Eh
Thermal correction to Enthalpy 0.380741 Eh
Thermal correction to Gibbs Free Energy 0.315468 Eh
Sum of electronic and zero-point Energies -923.225230 Eh
Sum of electronic and thermal Energies -923.206915 Eh
Sum of electronic and thermal Enthalpies -923.205971 Eh
Sum of electronic and thermal Free Energies -923.271244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6359 0.4397 3.1879 4.1598

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.1206 -112.5701 -127.1634 -5.9539 -22.0182 -0.8693

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