GENERAL INFO

Title: 000064602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39938
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: -923.618572291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4852 2.6974 0.1407 3.6704

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1293 -115.9109 -125.9547 -15.6335 -0.8008 0.1989

JOB |

Energies

Energy Value Units
SCF Done: -923.618640406 Eh
Zero-point correction 0.362750 Eh
Thermal correction to Energy 0.380328 Eh
Thermal correction to Enthalpy 0.381272 Eh
Thermal correction to Gibbs Free Energy 0.317815 Eh
Sum of electronic and zero-point Energies -923.255890 Eh
Sum of electronic and thermal Energies -923.238312 Eh
Sum of electronic and thermal Enthalpies -923.237368 Eh
Sum of electronic and thermal Free Energies -923.300826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4355 2.7457 -0.0071 3.6702

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5349 -116.7791 -125.9507 16.0211 -0.0305 -0.0021

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