GENERAL INFO

Title: 000148404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -579.802902026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.7476 -0.0485 0.7492

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6147 -67.1626 -79.4449 -0.2079 0.0255 -0.8883

JOB |

Energies

Energy Value Units
SCF Done: -579.802900166 Eh
Zero-point correction 0.270013 Eh
Thermal correction to Energy 0.281878 Eh
Thermal correction to Enthalpy 0.282822 Eh
Thermal correction to Gibbs Free Energy 0.232349 Eh
Sum of electronic and zero-point Energies -579.532887 Eh
Sum of electronic and thermal Energies -579.521022 Eh
Sum of electronic and thermal Enthalpies -579.520078 Eh
Sum of electronic and thermal Free Energies -579.570551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 0.7290 -0.0624 0.7317

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6129 -67.1624 -79.4524 -0.0047 -0.0071 -0.8349

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