GENERAL INFO

Title: 000127925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66344
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: -729.707471391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5315 -2.4934 -1.4744 2.9451

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3305 -84.5146 -95.4819 -2.8387 -2.7515 2.6423

JOB |

Energies

Energy Value Units
SCF Done: -729.707484780 Eh
Zero-point correction 0.258434 Eh
Thermal correction to Energy 0.275737 Eh
Thermal correction to Enthalpy 0.276681 Eh
Thermal correction to Gibbs Free Energy 0.211393 Eh
Sum of electronic and zero-point Energies -729.449051 Eh
Sum of electronic and thermal Energies -729.431748 Eh
Sum of electronic and thermal Enthalpies -729.430804 Eh
Sum of electronic and thermal Free Energies -729.496092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4739 2.6122 1.2753 2.9453

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4632 -83.7240 -95.8494 3.0969 2.4995 1.8589

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