GENERAL INFO

Title: 000083392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -578.227725094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6432 -3.9408 -1.2943 4.4615

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3954 -84.6794 -82.4506 5.0357 0.1364 -4.0633

JOB |

Energies

Energy Value Units
SCF Done: -578.227713429 Eh
Zero-point correction 0.230795 Eh
Thermal correction to Energy 0.243805 Eh
Thermal correction to Enthalpy 0.244749 Eh
Thermal correction to Gibbs Free Energy 0.189513 Eh
Sum of electronic and zero-point Energies -577.996918 Eh
Sum of electronic and thermal Energies -577.983909 Eh
Sum of electronic and thermal Enthalpies -577.982965 Eh
Sum of electronic and thermal Free Energies -578.038200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4907 3.9737 -1.3754 4.4615

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0234 -84.4316 -82.5699 5.0787 -0.3310 4.0717

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