GENERAL INFO

Title: 000221156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129873
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: -580.610260275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9227 1.1371 -0.0917 1.4672

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0024 -75.5498 -88.7510 -5.5346 -0.0228 -0.8231

JOB |

Energies

Energy Value Units
SCF Done: -580.610148777 Eh
Zero-point correction 0.277860 Eh
Thermal correction to Energy 0.290227 Eh
Thermal correction to Enthalpy 0.291171 Eh
Thermal correction to Gibbs Free Energy 0.239577 Eh
Sum of electronic and zero-point Energies -580.332289 Eh
Sum of electronic and thermal Energies -580.319922 Eh
Sum of electronic and thermal Enthalpies -580.318977 Eh
Sum of electronic and thermal Free Energies -580.370572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0812 0.9920 0.0212 1.4675

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9689 -77.3530 -88.8075 5.7043 0.0553 -0.1287

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