GENERAL INFO

Title: 000143449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -578.450590770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0170 -0.0357 2.4253 2.4256

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9989 -89.9429 -76.3184 -11.5937 -0.1675 -0.1234

JOB |

Energies

Energy Value Units
SCF Done: -578.450608977 Eh
Zero-point correction 0.244598 Eh
Thermal correction to Energy 0.257977 Eh
Thermal correction to Enthalpy 0.258922 Eh
Thermal correction to Gibbs Free Energy 0.206515 Eh
Sum of electronic and zero-point Energies -578.206011 Eh
Sum of electronic and thermal Energies -578.192632 Eh
Sum of electronic and thermal Enthalpies -578.191687 Eh
Sum of electronic and thermal Free Energies -578.244094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 -0.0016 2.4253 2.4253

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0782 -90.8642 -76.2507 -11.0715 -0.0047 -0.0032

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