GENERAL INFO

Title: 000249488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O
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: -541.371636540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9837 0.8036 1.4780 1.9489

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4114 -75.6431 -82.6226 -4.2177 -5.2475 -5.5248

JOB |

Energies

Energy Value Units
SCF Done: -541.371672078 Eh
Zero-point correction 0.249653 Eh
Thermal correction to Energy 0.261812 Eh
Thermal correction to Enthalpy 0.262756 Eh
Thermal correction to Gibbs Free Energy 0.211571 Eh
Sum of electronic and zero-point Energies -541.122020 Eh
Sum of electronic and thermal Energies -541.109860 Eh
Sum of electronic and thermal Enthalpies -541.108916 Eh
Sum of electronic and thermal Free Energies -541.160101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8677 -0.8490 -1.5247 1.9490

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1238 -75.9752 -83.1535 3.8020 4.3866 -5.8466

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