GENERAL INFO

Title: 000188780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 O 1
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: -580.621871445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7889 -1.5729 -1.3238 2.7252

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7440 -80.4785 -88.9860 2.8377 -0.9315 1.1261

JOB |

Energies

Energy Value Units
SCF Done: -580.621890108 Eh
Zero-point correction 0.274613 Eh
Thermal correction to Energy 0.289464 Eh
Thermal correction to Enthalpy 0.290408 Eh
Thermal correction to Gibbs Free Energy 0.231352 Eh
Sum of electronic and zero-point Energies -580.347277 Eh
Sum of electronic and thermal Energies -580.332427 Eh
Sum of electronic and thermal Enthalpies -580.331482 Eh
Sum of electronic and thermal Free Energies -580.390538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6927 -1.9539 0.8628 2.7253

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0338 -80.4826 -88.9054 -1.8432 -2.1145 1.5091

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