GENERAL INFO

Title: 000131414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -728.513572229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5388 1.8360 -0.0844 1.9153

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7660 -94.0019 -88.8653 -12.9057 5.5569 5.1433

JOB |

Energies

Energy Value Units
SCF Done: -728.513581174 Eh
Zero-point correction 0.241041 Eh
Thermal correction to Energy 0.255240 Eh
Thermal correction to Enthalpy 0.256185 Eh
Thermal correction to Gibbs Free Energy 0.199528 Eh
Sum of electronic and zero-point Energies -728.272540 Eh
Sum of electronic and thermal Energies -728.258341 Eh
Sum of electronic and thermal Enthalpies -728.257397 Eh
Sum of electronic and thermal Free Energies -728.314054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6310 1.8051 0.1142 1.9156

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1805 -92.5163 -88.8868 12.6495 5.9318 -4.6960

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