GENERAL INFO

Title: 000251312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O
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: -580.620550865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9616 -1.0361 0.8503 1.6496

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9506 -79.5338 -83.7136 -3.0907 7.3106 -2.4435

JOB |

Energies

Energy Value Units
SCF Done: -580.620519095 Eh
Zero-point correction 0.278108 Eh
Thermal correction to Energy 0.291163 Eh
Thermal correction to Enthalpy 0.292108 Eh
Thermal correction to Gibbs Free Energy 0.237464 Eh
Sum of electronic and zero-point Energies -580.342411 Eh
Sum of electronic and thermal Energies -580.329356 Eh
Sum of electronic and thermal Enthalpies -580.328412 Eh
Sum of electronic and thermal Free Energies -580.383055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9975 -0.8622 -0.9914 1.6496

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9461 -80.4093 -82.5393 1.3556 7.2554 3.1417

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