GENERAL INFO

Title: 000222343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129997
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: -615.333944348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3532 -1.9753 -0.5935 2.0926

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9467 -83.8539 -84.6441 -1.3965 -3.2471 -0.4919

JOB |

Energies

Energy Value Units
SCF Done: -615.333947456 Eh
Zero-point correction 0.231516 Eh
Thermal correction to Energy 0.244069 Eh
Thermal correction to Enthalpy 0.245014 Eh
Thermal correction to Gibbs Free Energy 0.190287 Eh
Sum of electronic and zero-point Energies -615.102431 Eh
Sum of electronic and thermal Energies -615.089878 Eh
Sum of electronic and thermal Enthalpies -615.088934 Eh
Sum of electronic and thermal Free Energies -615.143661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2659 -2.0680 0.1799 2.0928

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7782 -84.2091 -84.5291 1.6600 -2.4150 0.6715

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