GENERAL INFO

Title: 000243587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14O
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: -578.230966280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5431 1.3163 -0.0321 2.0285

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2573 -76.0929 -88.4156 -3.0532 0.8028 -0.0233

JOB |

Energies

Energy Value Units
SCF Done: -578.230974986 Eh
Zero-point correction 0.232253 Eh
Thermal correction to Energy 0.244763 Eh
Thermal correction to Enthalpy 0.245707 Eh
Thermal correction to Gibbs Free Energy 0.192964 Eh
Sum of electronic and zero-point Energies -577.998722 Eh
Sum of electronic and thermal Energies -577.986212 Eh
Sum of electronic and thermal Enthalpies -577.985268 Eh
Sum of electronic and thermal Free Energies -578.038011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5426 1.3173 -0.0010 2.0285

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8717 -76.0678 -88.4467 -2.7929 0.0052 -0.0004

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