GENERAL INFO

Title: 000074273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 O 2
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: -577.204266380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3254 0.2657 0.1380 0.4422

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4085 -72.0751 -80.6973 -4.9939 0.7400 -1.4862

JOB |

Energies

Energy Value Units
SCF Done: -577.204258393 Eh
Zero-point correction 0.221691 Eh
Thermal correction to Energy 0.235143 Eh
Thermal correction to Enthalpy 0.236087 Eh
Thermal correction to Gibbs Free Energy 0.180791 Eh
Sum of electronic and zero-point Energies -576.982567 Eh
Sum of electronic and thermal Energies -576.969115 Eh
Sum of electronic and thermal Enthalpies -576.968171 Eh
Sum of electronic and thermal Free Energies -577.023468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3263 -0.2674 -0.1321 0.4421

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2836 -72.1063 -80.7634 4.8966 -0.0802 -1.1807

Report data Creative Commons License
This HTML file Creative Commons License