GENERAL INFO

Title: 000298849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188551
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: -461.852397000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5504 -0.4670 -0.1172 5.5712

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6700 -57.3548 -59.1929 6.2911 2.0243 0.4783

JOB |

Energies

Energy Value Units
SCF Done: -461.852397642 Eh
Zero-point correction 0.181086 Eh
Thermal correction to Energy 0.193072 Eh
Thermal correction to Enthalpy 0.194016 Eh
Thermal correction to Gibbs Free Energy 0.141926 Eh
Sum of electronic and zero-point Energies -461.671312 Eh
Sum of electronic and thermal Energies -461.659326 Eh
Sum of electronic and thermal Enthalpies -461.658382 Eh
Sum of electronic and thermal Free Energies -461.710471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5473 -0.4934 0.1521 5.5713

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5161 -57.2799 -59.4131 6.2620 2.3983 0.1625

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