GENERAL INFO

Title: 000098014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -654.583673763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0105 -0.4328 -1.2527 1.3254

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1104 -85.9240 -89.5223 2.3335 -1.4070 -1.8645

JOB |

Energies

Energy Value Units
SCF Done: -654.583693887 Eh
Zero-point correction 0.259204 Eh
Thermal correction to Energy 0.272442 Eh
Thermal correction to Enthalpy 0.273386 Eh
Thermal correction to Gibbs Free Energy 0.217530 Eh
Sum of electronic and zero-point Energies -654.324490 Eh
Sum of electronic and thermal Energies -654.311252 Eh
Sum of electronic and thermal Enthalpies -654.310308 Eh
Sum of electronic and thermal Free Energies -654.366164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0345 -0.6741 -1.1408 1.3255

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3333 -86.5772 -88.5384 2.2010 -1.5959 -2.4643

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