GENERAL INFO

Title: 000138129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -729.689812080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9227 3.8729 0.9726 4.4319

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3840 -104.0198 -94.5270 -9.4815 -1.4404 -7.3428

JOB |

Energies

Energy Value Units
SCF Done: -729.689801737 Eh
Zero-point correction 0.259056 Eh
Thermal correction to Energy 0.275579 Eh
Thermal correction to Enthalpy 0.276524 Eh
Thermal correction to Gibbs Free Energy 0.214127 Eh
Sum of electronic and zero-point Energies -729.430746 Eh
Sum of electronic and thermal Energies -729.414222 Eh
Sum of electronic and thermal Enthalpies -729.413278 Eh
Sum of electronic and thermal Free Energies -729.475675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8811 -3.9428 0.7459 4.4318

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2081 -105.5044 -93.6446 -9.4152 0.6886 6.7293

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