GENERAL INFO

Title: 000094311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61844
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: -729.706377518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9458 0.2624 -0.0670 2.9582

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1425 -95.0083 -98.3049 -14.3990 1.2509 -0.2484

JOB |

Energies

Energy Value Units
SCF Done: -729.706341529 Eh
Zero-point correction 0.259407 Eh
Thermal correction to Energy 0.276160 Eh
Thermal correction to Enthalpy 0.277105 Eh
Thermal correction to Gibbs Free Energy 0.213676 Eh
Sum of electronic and zero-point Energies -729.446934 Eh
Sum of electronic and thermal Energies -729.430181 Eh
Sum of electronic and thermal Enthalpies -729.429237 Eh
Sum of electronic and thermal Free Energies -729.492665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9389 -0.2792 0.1813 2.9577

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4093 -95.2598 -98.4236 14.0481 -1.4551 0.0745

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