GENERAL INFO

Title: 000112213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94297
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: -652.364278325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4809 -1.5419 1.3987 4.0559

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1463 -86.3134 -85.2664 7.4957 1.7162 0.0997

JOB |

Energies

Energy Value Units
SCF Done: -652.364254357 Eh
Zero-point correction 0.227041 Eh
Thermal correction to Energy 0.240553 Eh
Thermal correction to Enthalpy 0.241498 Eh
Thermal correction to Gibbs Free Energy 0.185053 Eh
Sum of electronic and zero-point Energies -652.137213 Eh
Sum of electronic and thermal Energies -652.123701 Eh
Sum of electronic and thermal Enthalpies -652.122757 Eh
Sum of electronic and thermal Free Energies -652.179201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7065 -1.5566 -0.5373 4.0559

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6552 -83.9592 -85.4394 -5.7678 5.0355 0.0960

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