GENERAL INFO

Title: 000057049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -581.816268334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0568 -1.6590 -0.1972 1.9769

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6032 -80.4428 -89.0386 -2.6032 -1.1801 2.5052

JOB |

Energies

Energy Value Units
SCF Done: -581.816265186 Eh
Zero-point correction 0.295202 Eh
Thermal correction to Energy 0.311447 Eh
Thermal correction to Enthalpy 0.312391 Eh
Thermal correction to Gibbs Free Energy 0.251154 Eh
Sum of electronic and zero-point Energies -581.521064 Eh
Sum of electronic and thermal Energies -581.504818 Eh
Sum of electronic and thermal Enthalpies -581.503874 Eh
Sum of electronic and thermal Free Energies -581.565111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5148 -1.2683 0.0767 1.9772

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1679 -81.4864 -89.5032 -2.1764 -0.1436 1.2471

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