GENERAL INFO

Title: 000298398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187526
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: -580.577140318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3478 -0.8749 -0.1678 0.9563

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1368 -80.9287 -90.3521 3.7089 0.9382 1.9290

JOB |

Energies

Energy Value Units
SCF Done: -580.577194581 Eh
Zero-point correction 0.272361 Eh
Thermal correction to Energy 0.286668 Eh
Thermal correction to Enthalpy 0.287612 Eh
Thermal correction to Gibbs Free Energy 0.231368 Eh
Sum of electronic and zero-point Energies -580.304834 Eh
Sum of electronic and thermal Energies -580.290526 Eh
Sum of electronic and thermal Enthalpies -580.289582 Eh
Sum of electronic and thermal Free Energies -580.345827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3602 0.8873 0.0058 0.9577

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0010 -80.5129 -90.7350 -3.8184 -0.0060 0.0043

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