GENERAL INFO

Title: 000232216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O3
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: -729.653759721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5202 -1.9830 0.6442 2.1490

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8869 -89.6954 -94.7884 -3.7947 -0.1874 -1.2433

JOB |

Energies

Energy Value Units
SCF Done: -729.653754037 Eh
Zero-point correction 0.259110 Eh
Thermal correction to Energy 0.275391 Eh
Thermal correction to Enthalpy 0.276335 Eh
Thermal correction to Gibbs Free Energy 0.214583 Eh
Sum of electronic and zero-point Energies -729.394644 Eh
Sum of electronic and thermal Energies -729.378363 Eh
Sum of electronic and thermal Enthalpies -729.377419 Eh
Sum of electronic and thermal Free Energies -729.439171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2787 -1.7054 -0.2720 2.1488

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0663 -91.8101 -94.8442 1.9882 -1.3658 0.5645

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