GENERAL INFO

Title: /M06_calculations 3a_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248623
Program: Gaussian 09 EM64L-G09RevB.01
Author: Xu, Jihong
Formula: C17H14O
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
0.0901 0.7982 -0.0431 0.8044

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4315 -90.6320 -109.3779 0.1786 0.8950 0.7975

JOB |

Energies

Energy Value Units
Zero-point correction 0.259584 Eh
Thermal correction to Energy 0.274169 Eh
Thermal correction to Enthalpy 0.275113 Eh
Thermal correction to Gibbs Free Energy 0.216498 Eh
Sum of electronic and zero-point Energies -730.637580 Eh
Sum of electronic and thermal Energies -730.622995 Eh
Sum of electronic and thermal Enthalpies -730.622051 Eh
Sum of electronic and thermal Free Energies -730.680666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0902 0.7981 -0.0431 0.8044

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4315 -90.6320 -109.3779 0.1787 0.8950 0.7975

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