GENERAL INFO

Title: 000154203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 O 1
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: -769.714455854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3523 -0.2304 -1.5586 2.0763

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1771 -99.1056 -115.2884 0.4973 -0.9936 -4.0020

JOB |

Energies

Energy Value Units
SCF Done: -769.714460334 Eh
Zero-point correction 0.285005 Eh
Thermal correction to Energy 0.300338 Eh
Thermal correction to Enthalpy 0.301282 Eh
Thermal correction to Gibbs Free Energy 0.242130 Eh
Sum of electronic and zero-point Energies -769.429456 Eh
Sum of electronic and thermal Energies -769.414122 Eh
Sum of electronic and thermal Enthalpies -769.413178 Eh
Sum of electronic and thermal Free Energies -769.472330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3646 -0.1757 1.5550 2.0763

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3021 -98.9885 -115.4645 -0.5092 -1.2790 3.6372

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