GENERAL INFO

Title: 000143434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77946
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: -578.444072736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9186 2.5948 0.4027 2.7819

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6278 -70.2859 -77.7043 10.2644 -0.0620 2.6358

JOB |

Energies

Energy Value Units
SCF Done: -578.444091032 Eh
Zero-point correction 0.243191 Eh
Thermal correction to Energy 0.258219 Eh
Thermal correction to Enthalpy 0.259163 Eh
Thermal correction to Gibbs Free Energy 0.200005 Eh
Sum of electronic and zero-point Energies -578.200900 Eh
Sum of electronic and thermal Energies -578.185872 Eh
Sum of electronic and thermal Enthalpies -578.184928 Eh
Sum of electronic and thermal Free Energies -578.244086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5058 2.7306 0.1677 2.7821

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2096 -72.9314 -78.1342 11.3516 -0.6726 1.2259

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