GENERAL INFO

Title: 000057810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35737
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: -923.496088193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4943 1.8541 -1.8167 2.6424

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6523 -128.9174 -123.7272 -7.7508 -4.2165 -0.6201

JOB |

Energies

Energy Value Units
SCF Done: -923.496081559 Eh
Zero-point correction 0.350840 Eh
Thermal correction to Energy 0.374247 Eh
Thermal correction to Enthalpy 0.375191 Eh
Thermal correction to Gibbs Free Energy 0.293801 Eh
Sum of electronic and zero-point Energies -923.145242 Eh
Sum of electronic and thermal Energies -923.121834 Eh
Sum of electronic and thermal Enthalpies -923.120890 Eh
Sum of electronic and thermal Free Energies -923.202280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5999 1.9564 -1.6718 2.6424

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3611 -128.0706 -123.6774 -8.4687 -4.8510 -0.8863

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