GENERAL INFO

Title: 000292754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180897
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: -461.890387142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1394 -0.2261 1.5121 1.5352

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9849 -56.4305 -66.4970 1.6485 1.7046 0.9273

JOB |

Energies

Energy Value Units
SCF Done: -461.890343843 Eh
Zero-point correction 0.185436 Eh
Thermal correction to Energy 0.195136 Eh
Thermal correction to Enthalpy 0.196080 Eh
Thermal correction to Gibbs Free Energy 0.149881 Eh
Sum of electronic and zero-point Energies -461.704908 Eh
Sum of electronic and thermal Energies -461.695208 Eh
Sum of electronic and thermal Enthalpies -461.694264 Eh
Sum of electronic and thermal Free Energies -461.740463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1491 -0.0600 -1.5267 1.5352

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8223 -56.5183 -66.4970 -1.7442 1.5042 0.1424

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