GENERAL INFO

Title: 000044594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28651
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: -652.388111488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0694 0.8860 -1.2982 1.5732

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4103 -80.0658 -82.8766 -6.7248 7.1442 1.8729

JOB |

Energies

Energy Value Units
SCF Done: -652.388089936 Eh
Zero-point correction 0.228662 Eh
Thermal correction to Energy 0.241993 Eh
Thermal correction to Enthalpy 0.242937 Eh
Thermal correction to Gibbs Free Energy 0.188613 Eh
Sum of electronic and zero-point Energies -652.159428 Eh
Sum of electronic and thermal Energies -652.146097 Eh
Sum of electronic and thermal Enthalpies -652.145153 Eh
Sum of electronic and thermal Free Energies -652.199477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0594 0.8846 -1.2996 1.5732

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6127 -79.8364 -82.9774 -6.3683 6.9956 1.7968

Report data Creative Commons License
This HTML file Creative Commons License