GENERAL INFO

Title: 000181719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 O 2
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: -844.868437856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7341 -1.3962 0.3255 3.0872

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1781 -106.7137 -118.5640 7.4480 -5.1456 -2.9259

JOB |

Energies

Energy Value Units
SCF Done: -844.868445422 Eh
Zero-point correction 0.289805 Eh
Thermal correction to Energy 0.305770 Eh
Thermal correction to Enthalpy 0.306714 Eh
Thermal correction to Gibbs Free Energy 0.246202 Eh
Sum of electronic and zero-point Energies -844.578640 Eh
Sum of electronic and thermal Energies -844.562676 Eh
Sum of electronic and thermal Enthalpies -844.561732 Eh
Sum of electronic and thermal Free Energies -844.622244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7116 -1.4405 -0.3205 3.0872

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1627 -106.8688 -118.5904 -7.4905 -5.0681 2.8091

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