GENERAL INFO

Title: 000227350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12O2
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: -461.898627456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3792 -0.5113 1.0283 1.2094

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4003 -59.4379 -64.4793 -1.2066 1.9616 2.8647

JOB |

Energies

Energy Value Units
SCF Done: -461.898608253 Eh
Zero-point correction 0.184918 Eh
Thermal correction to Energy 0.194728 Eh
Thermal correction to Enthalpy 0.195673 Eh
Thermal correction to Gibbs Free Energy 0.148805 Eh
Sum of electronic and zero-point Energies -461.713690 Eh
Sum of electronic and thermal Energies -461.703880 Eh
Sum of electronic and thermal Enthalpies -461.702936 Eh
Sum of electronic and thermal Free Energies -461.749803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3274 0.7380 0.9002 1.2092

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1850 -60.9474 -63.1451 -1.1539 -1.2303 -3.7413

Report data Creative Commons License
This HTML file Creative Commons License