GENERAL INFO

Title: 000263750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167451
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: -729.727807973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5074 -0.7999 1.0853 2.8469

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7732 -96.9109 -96.2432 -6.7512 -4.6077 -3.2071

JOB |

Energies

Energy Value Units
SCF Done: -729.727813270 Eh
Zero-point correction 0.263057 Eh
Thermal correction to Energy 0.277758 Eh
Thermal correction to Enthalpy 0.278702 Eh
Thermal correction to Gibbs Free Energy 0.222220 Eh
Sum of electronic and zero-point Energies -729.464757 Eh
Sum of electronic and thermal Energies -729.450056 Eh
Sum of electronic and thermal Enthalpies -729.449111 Eh
Sum of electronic and thermal Free Energies -729.505593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5348 -0.7606 -1.0492 2.8468

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1170 -96.6735 -96.3862 6.8302 -4.3408 3.2852

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