GENERAL INFO

Title: 000254292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O2
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: -654.555541053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5014 -2.1914 0.9601 2.8246

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6962 -97.7378 -82.8603 7.2849 9.0839 1.8698

JOB |

Energies

Energy Value Units
SCF Done: -654.555505572 Eh
Zero-point correction 0.258656 Eh
Thermal correction to Energy 0.272666 Eh
Thermal correction to Enthalpy 0.273611 Eh
Thermal correction to Gibbs Free Energy 0.216824 Eh
Sum of electronic and zero-point Energies -654.296850 Eh
Sum of electronic and thermal Energies -654.282839 Eh
Sum of electronic and thermal Enthalpies -654.281895 Eh
Sum of electronic and thermal Free Energies -654.338681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5054 -1.6003 1.7749 2.8244

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5600 -93.9659 -87.0595 10.1888 5.5199 6.7298

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