GENERAL INFO

Title: 000086607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -652.427609731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1182 3.0801 -1.9392 3.6416

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8074 -81.1353 -83.9989 4.9315 -1.8910 -2.5980

JOB |

Energies

Energy Value Units
SCF Done: -652.427598982 Eh
Zero-point correction 0.226500 Eh
Thermal correction to Energy 0.240927 Eh
Thermal correction to Enthalpy 0.241871 Eh
Thermal correction to Gibbs Free Energy 0.184115 Eh
Sum of electronic and zero-point Energies -652.201099 Eh
Sum of electronic and thermal Energies -652.186672 Eh
Sum of electronic and thermal Enthalpies -652.185728 Eh
Sum of electronic and thermal Free Energies -652.243484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1208 3.2662 1.6059 3.6416

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8252 -81.0104 -84.4972 -5.4809 -1.7175 2.1864

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