GENERAL INFO

Title: 000250099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O2
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: -616.495463634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1228 4.0318 1.5194 5.9634

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5622 -89.5588 -87.5405 -13.2569 -3.8971 -1.5407

JOB |

Energies

Energy Value Units
SCF Done: -616.495449456 Eh
Zero-point correction 0.250461 Eh
Thermal correction to Energy 0.265138 Eh
Thermal correction to Enthalpy 0.266082 Eh
Thermal correction to Gibbs Free Energy 0.207717 Eh
Sum of electronic and zero-point Energies -616.244989 Eh
Sum of electronic and thermal Energies -616.230311 Eh
Sum of electronic and thermal Enthalpies -616.229367 Eh
Sum of electronic and thermal Free Energies -616.287733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4534 -3.9653 -0.0012 5.9629

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9636 -87.6449 -86.8563 -14.5751 0.0197 0.0054

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