GENERAL INFO

Title: 000037447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -766.545515492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6662 0.3490 0.0018 1.7024

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9575 -87.6332 -106.1692 -0.3648 -0.0597 -1.1622

JOB |

Energies

Energy Value Units
SCF Done: -766.545506426 Eh
Zero-point correction 0.245185 Eh
Thermal correction to Energy 0.260560 Eh
Thermal correction to Enthalpy 0.261504 Eh
Thermal correction to Gibbs Free Energy 0.200173 Eh
Sum of electronic and zero-point Energies -766.300321 Eh
Sum of electronic and thermal Energies -766.284947 Eh
Sum of electronic and thermal Enthalpies -766.284002 Eh
Sum of electronic and thermal Free Energies -766.345334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6653 0.3535 -0.0120 1.7024

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8167 -87.5722 -106.2434 0.2918 -0.0258 -0.0427

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