GENERAL INFO

Title: 000275610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173599
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: -461.894131793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5956 2.1176 0.0672 2.2008

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8778 -65.4146 -59.3411 2.4304 -0.0023 -0.2195

JOB |

Energies

Energy Value Units
SCF Done: -461.894133165 Eh
Zero-point correction 0.183695 Eh
Thermal correction to Energy 0.193621 Eh
Thermal correction to Enthalpy 0.194565 Eh
Thermal correction to Gibbs Free Energy 0.147389 Eh
Sum of electronic and zero-point Energies -461.710438 Eh
Sum of electronic and thermal Energies -461.700512 Eh
Sum of electronic and thermal Enthalpies -461.699568 Eh
Sum of electronic and thermal Free Energies -461.746744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5954 -2.1187 0.0020 2.2008

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7752 -65.6848 -59.3338 2.2831 0.0011 0.0043

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