GENERAL INFO

Title: 000279720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14O3
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: -728.491069150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9634 0.3865 -3.1459 3.3127

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2175 -93.3682 -89.7597 -5.0567 4.9993 4.8988

JOB |

Energies

Energy Value Units
SCF Done: -728.491111057 Eh
Zero-point correction 0.237838 Eh
Thermal correction to Energy 0.253336 Eh
Thermal correction to Enthalpy 0.254280 Eh
Thermal correction to Gibbs Free Energy 0.193269 Eh
Sum of electronic and zero-point Energies -728.253273 Eh
Sum of electronic and thermal Energies -728.237775 Eh
Sum of electronic and thermal Enthalpies -728.236831 Eh
Sum of electronic and thermal Free Energies -728.297842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4023 0.7065 -3.2114 3.3128

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6688 -89.9511 -95.4396 0.1951 -2.3370 -5.9039

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