GENERAL INFO

Title: 000003747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 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: -919.991606753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6147 3.6883 -1.6069 5.4085

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2804 -124.7783 -120.3439 0.1806 -1.5117 -4.1819

JOB |

Energies

Energy Value Units
SCF Done: -919.991595898 Eh
Zero-point correction 0.290494 Eh
Thermal correction to Energy 0.308798 Eh
Thermal correction to Enthalpy 0.309742 Eh
Thermal correction to Gibbs Free Energy 0.243389 Eh
Sum of electronic and zero-point Energies -919.701102 Eh
Sum of electronic and thermal Energies -919.682798 Eh
Sum of electronic and thermal Enthalpies -919.681854 Eh
Sum of electronic and thermal Free Energies -919.748207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6774 -3.9419 0.4382 5.4086

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6061 -120.4801 -124.7949 -0.2725 0.1961 3.9312

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