GENERAL INFO

Title: 000180199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -767.763255331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0641 4.2931 -0.0721 5.2749

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8654 -101.2411 -99.1494 11.1750 0.9548 -0.1009

JOB |

Energies

Energy Value Units
SCF Done: -767.763279042 Eh
Zero-point correction 0.264295 Eh
Thermal correction to Energy 0.280873 Eh
Thermal correction to Enthalpy 0.281817 Eh
Thermal correction to Gibbs Free Energy 0.220488 Eh
Sum of electronic and zero-point Energies -767.498984 Eh
Sum of electronic and thermal Energies -767.482406 Eh
Sum of electronic and thermal Enthalpies -767.481462 Eh
Sum of electronic and thermal Free Energies -767.542791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9564 -4.3599 -0.2734 5.2748

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4518 -101.1903 -99.2516 -10.5433 -2.1770 -0.4170

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