GENERAL INFO

Title: /M06_calculations 3a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248648
Program: Gaussian 09 EM64L-G09RevB.01
Author: Xu, Jihong
Formula: C24H20O
Calculation type: Geometry optimization Minimum
Method(s): RM06
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


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0049 -0.9438 0.1930 1.3921

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2843 -131.1781 -146.4181 0.8918 0.9089 5.2009

JOB |

Energies

Energy Value Units
Zero-point correction 0.367949 Eh
Thermal correction to Energy 0.389058 Eh
Thermal correction to Enthalpy 0.390002 Eh
Thermal correction to Gibbs Free Energy 0.316018 Eh
Sum of electronic and zero-point Energies -1000.683266 Eh
Sum of electronic and thermal Energies -1000.662157 Eh
Sum of electronic and thermal Enthalpies -1000.661213 Eh
Sum of electronic and thermal Free Energies -1000.735197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0049 -0.9437 0.1931 1.3920

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2843 -131.1781 -146.4181 0.8918 0.9089 5.2009

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