GENERAL INFO

Title: 000299707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O
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: -579.401340278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2580 -1.6862 1.7856 4.0800

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2945 -79.5560 -85.9263 9.9074 -6.7516 -1.8976

JOB |

Energies

Energy Value Units
SCF Done: -579.401284113 Eh
Zero-point correction 0.252877 Eh
Thermal correction to Energy 0.266500 Eh
Thermal correction to Enthalpy 0.267444 Eh
Thermal correction to Gibbs Free Energy 0.210604 Eh
Sum of electronic and zero-point Energies -579.148407 Eh
Sum of electronic and thermal Energies -579.134785 Eh
Sum of electronic and thermal Enthalpies -579.133840 Eh
Sum of electronic and thermal Free Energies -579.190680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2727 2.0238 1.3569 4.0801

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7509 -79.7325 -85.7553 11.4611 4.5323 1.1703

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