GENERAL INFO

Title: 000016385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10728
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: -580.608311705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3261 0.0063 1.6143 1.6470

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2501 -83.0417 -87.4344 -0.4367 0.7066 -5.2642

JOB |

Energies

Energy Value Units
SCF Done: -580.608207412 Eh
Zero-point correction 0.278592 Eh
Thermal correction to Energy 0.291404 Eh
Thermal correction to Enthalpy 0.292348 Eh
Thermal correction to Gibbs Free Energy 0.239808 Eh
Sum of electronic and zero-point Energies -580.329616 Eh
Sum of electronic and thermal Energies -580.316804 Eh
Sum of electronic and thermal Enthalpies -580.315859 Eh
Sum of electronic and thermal Free Energies -580.368399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2429 -1.6152 -0.2110 1.6469

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1115 -88.7166 -81.7958 -0.1824 -0.6657 4.4992

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