GENERAL INFO

Title: 000234241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136080
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: -580.623519451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7476 -1.3235 -2.1629 3.0796

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5472 -80.3046 -83.9282 0.2240 5.8429 -1.8905

JOB |

Energies

Energy Value Units
SCF Done: -580.623478472 Eh
Zero-point correction 0.272846 Eh
Thermal correction to Energy 0.287538 Eh
Thermal correction to Enthalpy 0.288482 Eh
Thermal correction to Gibbs Free Energy 0.229482 Eh
Sum of electronic and zero-point Energies -580.350632 Eh
Sum of electronic and thermal Energies -580.335940 Eh
Sum of electronic and thermal Enthalpies -580.334996 Eh
Sum of electronic and thermal Free Energies -580.393996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7629 -1.3892 2.1086 3.0796

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5744 -80.4118 -83.6540 -0.4384 5.6434 2.0267

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