GENERAL INFO

Title: 000125467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 O 2
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: -653.370656064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1662 1.0154 0.5811 3.3755

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4067 -84.1194 -93.3484 -0.0354 -3.3358 2.0282

JOB |

Energies

Energy Value Units
SCF Done: -653.370668886 Eh
Zero-point correction 0.235775 Eh
Thermal correction to Energy 0.249554 Eh
Thermal correction to Enthalpy 0.250498 Eh
Thermal correction to Gibbs Free Energy 0.195710 Eh
Sum of electronic and zero-point Energies -653.134894 Eh
Sum of electronic and thermal Energies -653.121115 Eh
Sum of electronic and thermal Enthalpies -653.120171 Eh
Sum of electronic and thermal Free Energies -653.174958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2590 0.8234 0.3034 3.3750

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3422 -83.5581 -93.9393 0.2591 -1.0672 1.3987

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