GENERAL INFO

Title: 000015250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 O 2
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: -616.530907964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1281 -1.0062 -0.0362 1.0150

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0085 -89.2461 -79.0012 -1.7394 -0.0740 -0.2886

JOB |

Energies

Energy Value Units
SCF Done: -616.530907960 Eh
Zero-point correction 0.250473 Eh
Thermal correction to Energy 0.264175 Eh
Thermal correction to Enthalpy 0.265120 Eh
Thermal correction to Gibbs Free Energy 0.208404 Eh
Sum of electronic and zero-point Energies -616.280435 Eh
Sum of electronic and thermal Energies -616.266733 Eh
Sum of electronic and thermal Enthalpies -616.265788 Eh
Sum of electronic and thermal Free Energies -616.322504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1443 -1.0046 -0.0110 1.0150

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0635 -89.0527 -78.9932 -1.9880 0.0305 -0.0317

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