GENERAL INFO

Title: 000297921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188792
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: -580.626316620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8545 0.6658 -2.7840 4.0425

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5037 -87.4304 -83.0802 0.3333 11.6843 1.3787

JOB |

Energies

Energy Value Units
SCF Done: -580.626326019 Eh
Zero-point correction 0.273753 Eh
Thermal correction to Energy 0.289017 Eh
Thermal correction to Enthalpy 0.289961 Eh
Thermal correction to Gibbs Free Energy 0.230339 Eh
Sum of electronic and zero-point Energies -580.352573 Eh
Sum of electronic and thermal Energies -580.337309 Eh
Sum of electronic and thermal Enthalpies -580.336365 Eh
Sum of electronic and thermal Free Energies -580.395987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8139 0.5361 2.8527 4.0427

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8106 -87.2263 -83.5800 -0.9800 12.0469 -1.6089

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