GENERAL INFO

Title: 000227878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142827
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: -729.719230953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5624 -1.3879 -0.7827 2.2316

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7762 -95.1499 -94.6725 -4.2769 7.2887 0.0747

JOB |

Energies

Energy Value Units
SCF Done: -729.719168747 Eh
Zero-point correction 0.262630 Eh
Thermal correction to Energy 0.277315 Eh
Thermal correction to Enthalpy 0.278259 Eh
Thermal correction to Gibbs Free Energy 0.218107 Eh
Sum of electronic and zero-point Energies -729.456539 Eh
Sum of electronic and thermal Energies -729.441854 Eh
Sum of electronic and thermal Enthalpies -729.440910 Eh
Sum of electronic and thermal Free Energies -729.501062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6066 0.3053 1.5187 2.2318

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5633 -95.7002 -95.3692 7.3854 -2.1143 -0.6973

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