GENERAL INFO

Title: 000270569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16O2
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: -844.828810823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3605 -0.6109 0.1619 2.4436

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6149 -105.8895 -116.2306 4.7140 -3.4730 5.1379

JOB |

Energies

Energy Value Units
SCF Done: -844.828761540 Eh
Zero-point correction 0.285005 Eh
Thermal correction to Energy 0.303263 Eh
Thermal correction to Enthalpy 0.304207 Eh
Thermal correction to Gibbs Free Energy 0.236355 Eh
Sum of electronic and zero-point Energies -844.543756 Eh
Sum of electronic and thermal Energies -844.525498 Eh
Sum of electronic and thermal Enthalpies -844.524554 Eh
Sum of electronic and thermal Free Energies -844.592407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3255 -0.6820 -0.3102 2.4432

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3052 -105.0017 -117.7064 -3.9067 -3.5413 -3.6703

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