GENERAL INFO

Title: 000287923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184559
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: -461.799024738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0782 -0.3416 -0.7062 1.3333

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8008 -65.6092 -56.4356 -5.7403 -1.8045 -0.2386

JOB |

Energies

Energy Value Units
SCF Done: -461.799021621 Eh
Zero-point correction 0.182541 Eh
Thermal correction to Energy 0.193063 Eh
Thermal correction to Enthalpy 0.194007 Eh
Thermal correction to Gibbs Free Energy 0.145809 Eh
Sum of electronic and zero-point Energies -461.616481 Eh
Sum of electronic and thermal Energies -461.605959 Eh
Sum of electronic and thermal Enthalpies -461.605015 Eh
Sum of electronic and thermal Free Energies -461.653212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9450 -0.9339 0.1118 1.3332

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2407 -63.1882 -60.8118 2.3601 0.1191 -5.5354

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