GENERAL INFO

Title: 000271470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172027
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: -729.692091436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0203 -0.6448 -0.6917 0.9458

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7991 -84.6164 -99.9049 -6.0861 5.3098 2.2145

JOB |

Energies

Energy Value Units
SCF Done: -729.692084436 Eh
Zero-point correction 0.263799 Eh
Thermal correction to Energy 0.278084 Eh
Thermal correction to Enthalpy 0.279028 Eh
Thermal correction to Gibbs Free Energy 0.222037 Eh
Sum of electronic and zero-point Energies -729.428285 Eh
Sum of electronic and thermal Energies -729.414001 Eh
Sum of electronic and thermal Enthalpies -729.413057 Eh
Sum of electronic and thermal Free Energies -729.470047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0151 -0.6555 0.6818 0.9460

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1174 -85.8303 -100.3043 4.5825 3.5409 -2.8002

Report data Creative Commons License
This HTML file Creative Commons License