GENERAL INFO

Title: 000250098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157898
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: -541.364988128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0174 -0.6136 -1.0036 1.1765

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7894 -72.2636 -81.3431 4.4513 2.8895 -0.8066

JOB |

Energies

Energy Value Units
SCF Done: -541.365006244 Eh
Zero-point correction 0.249481 Eh
Thermal correction to Energy 0.261670 Eh
Thermal correction to Enthalpy 0.262615 Eh
Thermal correction to Gibbs Free Energy 0.210813 Eh
Sum of electronic and zero-point Energies -541.115525 Eh
Sum of electronic and thermal Energies -541.103336 Eh
Sum of electronic and thermal Enthalpies -541.102392 Eh
Sum of electronic and thermal Free Energies -541.154194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0102 -0.6291 0.9941 1.1765

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6306 -72.4935 -81.2757 -4.4594 2.6600 0.9868

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