GENERAL INFO

Title: 000275624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173583
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: -615.304298487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1540 -0.9446 -0.2139 1.5066

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1129 -79.0254 -77.7768 -2.7741 -1.9531 1.3538

JOB |

Energies

Energy Value Units
SCF Done: -615.304338496 Eh
Zero-point correction 0.228243 Eh
Thermal correction to Energy 0.241873 Eh
Thermal correction to Enthalpy 0.242818 Eh
Thermal correction to Gibbs Free Energy 0.188020 Eh
Sum of electronic and zero-point Energies -615.076096 Eh
Sum of electronic and thermal Energies -615.062465 Eh
Sum of electronic and thermal Enthalpies -615.061521 Eh
Sum of electronic and thermal Free Energies -615.116319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1208 -0.9068 0.4380 1.5067

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6315 -79.6938 -77.3958 2.3531 -2.6930 -0.7869

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