GENERAL INFO

Title: 000282987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180574
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: -580.620028115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3243 1.2931 1.0512 2.1286

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0191 -89.4328 -81.1469 -1.0358 -1.6749 -7.3437

JOB |

Energies

Energy Value Units
SCF Done: -580.620021552 Eh
Zero-point correction 0.277152 Eh
Thermal correction to Energy 0.290363 Eh
Thermal correction to Enthalpy 0.291307 Eh
Thermal correction to Gibbs Free Energy 0.237810 Eh
Sum of electronic and zero-point Energies -580.342870 Eh
Sum of electronic and thermal Energies -580.329659 Eh
Sum of electronic and thermal Enthalpies -580.328714 Eh
Sum of electronic and thermal Free Energies -580.382211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3459 -1.2758 -1.0447 2.1285

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3488 -89.4403 -81.0821 0.7185 1.4469 -7.3058

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