GENERAL INFO

Title: 000258451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14O2
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: -691.413360949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1750 2.3810 -1.2003 2.9138

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6823 -79.3711 -94.9927 -1.3730 1.2661 -4.2870

JOB |

Energies

Energy Value Units
SCF Done: -691.413381006 Eh
Zero-point correction 0.241026 Eh
Thermal correction to Energy 0.255432 Eh
Thermal correction to Enthalpy 0.256377 Eh
Thermal correction to Gibbs Free Energy 0.197902 Eh
Sum of electronic and zero-point Energies -691.172355 Eh
Sum of electronic and thermal Energies -691.157949 Eh
Sum of electronic and thermal Enthalpies -691.157004 Eh
Sum of electronic and thermal Free Energies -691.215479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2305 2.4851 0.8949 2.9139

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5476 -78.7273 -95.8145 1.2669 0.7647 2.1396

Report data Creative Commons License
This HTML file Creative Commons License