GENERAL INFO

Title: 000070993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -541.376628233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5772 0.0367 0.1180 3.5793

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5849 -70.8761 -81.0475 2.4559 0.5041 0.2042

JOB |

Energies

Energy Value Units
SCF Done: -541.376627477 Eh
Zero-point correction 0.245365 Eh
Thermal correction to Energy 0.259342 Eh
Thermal correction to Enthalpy 0.260286 Eh
Thermal correction to Gibbs Free Energy 0.204226 Eh
Sum of electronic and zero-point Energies -541.131263 Eh
Sum of electronic and thermal Energies -541.117286 Eh
Sum of electronic and thermal Enthalpies -541.116341 Eh
Sum of electronic and thermal Free Energies -541.172402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5711 -0.2437 -0.0211 3.5795

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4857 -71.1746 -81.0293 3.1380 0.0663 0.0197

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