GENERAL INFO

Title: 000199031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 O 3
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: -728.526064734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1239 2.6462 2.4947 3.6389

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8443 -91.4318 -89.4649 0.2650 2.9233 -0.3931

JOB |

Energies

Energy Value Units
SCF Done: -728.526063037 Eh
Zero-point correction 0.239751 Eh
Thermal correction to Energy 0.254289 Eh
Thermal correction to Enthalpy 0.255233 Eh
Thermal correction to Gibbs Free Energy 0.196864 Eh
Sum of electronic and zero-point Energies -728.286312 Eh
Sum of electronic and thermal Energies -728.271774 Eh
Sum of electronic and thermal Enthalpies -728.270830 Eh
Sum of electronic and thermal Free Energies -728.329199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7316 2.8770 -2.1043 3.6387

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9972 -91.2509 -89.3959 -0.6698 2.5918 -0.4865

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