GENERAL INFO

Title: 000098004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62255
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: -652.406240853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0244 2.7220 1.5135 3.7146

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4889 -85.0104 -79.7619 -5.1425 -5.6372 -1.5399

JOB |

Energies

Energy Value Units
SCF Done: -652.406198235 Eh
Zero-point correction 0.226769 Eh
Thermal correction to Energy 0.240269 Eh
Thermal correction to Enthalpy 0.241213 Eh
Thermal correction to Gibbs Free Energy 0.184414 Eh
Sum of electronic and zero-point Energies -652.179429 Eh
Sum of electronic and thermal Energies -652.165929 Eh
Sum of electronic and thermal Enthalpies -652.164985 Eh
Sum of electronic and thermal Free Energies -652.221784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0067 -3.1237 0.1182 3.7146

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7017 -84.4661 -79.6242 -6.5798 2.4781 -0.9959

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