GENERAL INFO

Title: 000125922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 O 4
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: -997.449611216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1244 0.9517 0.0927 1.4760

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9023 -110.2578 -135.0377 -19.0433 -1.2050 -0.7122

JOB |

Energies

Energy Value Units
SCF Done: -997.449590286 Eh
Zero-point correction 0.335902 Eh
Thermal correction to Energy 0.358601 Eh
Thermal correction to Enthalpy 0.359546 Eh
Thermal correction to Gibbs Free Energy 0.282106 Eh
Sum of electronic and zero-point Energies -997.113688 Eh
Sum of electronic and thermal Energies -997.090989 Eh
Sum of electronic and thermal Enthalpies -997.090045 Eh
Sum of electronic and thermal Free Energies -997.167485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1197 0.9595 -0.0613 1.4759

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6974 -110.5652 -134.8201 18.9630 0.7435 2.7513

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