GENERAL INFO

Title: 000200646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120025
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: -767.731347540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1703 -2.7848 -0.1620 4.2228

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0367 -99.7044 -102.6136 6.5195 0.2199 0.5435

JOB |

Energies

Energy Value Units
SCF Done: -767.731347963 Eh
Zero-point correction 0.264656 Eh
Thermal correction to Energy 0.280787 Eh
Thermal correction to Enthalpy 0.281731 Eh
Thermal correction to Gibbs Free Energy 0.220179 Eh
Sum of electronic and zero-point Energies -767.466692 Eh
Sum of electronic and thermal Energies -767.450561 Eh
Sum of electronic and thermal Enthalpies -767.449617 Eh
Sum of electronic and thermal Free Energies -767.511169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1725 -2.7863 0.0520 4.2226

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3302 -100.0382 -102.6759 6.4419 -0.2587 0.1735

Report data Creative Commons License
This HTML file Creative Commons License