GENERAL INFO

Title: 000222600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O3
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: -652.416278823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1036 -2.4187 -1.0009 3.3581

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0838 -78.1589 -87.1408 -2.0978 3.1532 -0.0501

JOB |

Energies

Energy Value Units
SCF Done: -652.416261894 Eh
Zero-point correction 0.226657 Eh
Thermal correction to Energy 0.241184 Eh
Thermal correction to Enthalpy 0.242128 Eh
Thermal correction to Gibbs Free Energy 0.185390 Eh
Sum of electronic and zero-point Energies -652.189605 Eh
Sum of electronic and thermal Energies -652.175078 Eh
Sum of electronic and thermal Enthalpies -652.174134 Eh
Sum of electronic and thermal Free Energies -652.230871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0736 2.5414 -0.7194 3.3580

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0981 -78.4277 -87.0102 -1.7406 -3.3828 1.1329

Report data Creative Commons License
This HTML file Creative Commons License