GENERAL INFO

Title: 000249820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153035
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: -580.617890981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5522 -0.0989 2.6603 2.7188

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3403 -80.0243 -83.4897 1.3751 -4.9437 -2.4219

JOB |

Energies

Energy Value Units
SCF Done: -580.617910247 Eh
Zero-point correction 0.274003 Eh
Thermal correction to Energy 0.289152 Eh
Thermal correction to Enthalpy 0.290096 Eh
Thermal correction to Gibbs Free Energy 0.228653 Eh
Sum of electronic and zero-point Energies -580.343907 Eh
Sum of electronic and thermal Energies -580.328758 Eh
Sum of electronic and thermal Enthalpies -580.327814 Eh
Sum of electronic and thermal Free Energies -580.389257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3753 0.0240 -2.6929 2.7190

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7675 -80.0089 -84.1733 -1.0725 5.0976 -2.5574

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