GENERAL INFO

Title: 000286069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O2
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: -615.256109795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4168 0.0777 -4.3555 4.9817

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6132 -81.1581 -79.9454 -0.1961 7.2006 0.2306

JOB |

Energies

Energy Value Units
SCF Done: -615.256166022 Eh
Zero-point correction 0.225482 Eh
Thermal correction to Energy 0.240069 Eh
Thermal correction to Enthalpy 0.241013 Eh
Thermal correction to Gibbs Free Energy 0.182189 Eh
Sum of electronic and zero-point Energies -615.030684 Eh
Sum of electronic and thermal Energies -615.016097 Eh
Sum of electronic and thermal Enthalpies -615.015153 Eh
Sum of electronic and thermal Free Energies -615.073977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9434 0.0281 4.5876 4.9823

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8709 -81.1537 -81.8298 0.0145 7.8601 -0.0127

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