GENERAL INFO

Title: 000248368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150594
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: -461.847477376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0002 0.0000 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8402 -65.6986 -58.2678 3.6619 -1.1843 3.4265

JOB |

Energies

Energy Value Units
SCF Done: -461.847468330 Eh
Zero-point correction 0.183193 Eh
Thermal correction to Energy 0.193378 Eh
Thermal correction to Enthalpy 0.194323 Eh
Thermal correction to Gibbs Free Energy 0.148305 Eh
Sum of electronic and zero-point Energies -461.664275 Eh
Sum of electronic and thermal Energies -461.654090 Eh
Sum of electronic and thermal Enthalpies -461.653146 Eh
Sum of electronic and thermal Free Energies -461.699163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0002 0.0000 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8404 -65.7737 -58.1929 3.6432 1.2665 -3.3336

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