GENERAL INFO

Title: 000143782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 O 1
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: -503.309977352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1509 -0.0049 -1.6305 1.6374

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8261 -67.6696 -76.4396 0.0021 -2.8964 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -503.309976639 Eh
Zero-point correction 0.238323 Eh
Thermal correction to Energy 0.250869 Eh
Thermal correction to Enthalpy 0.251813 Eh
Thermal correction to Gibbs Free Energy 0.199125 Eh
Sum of electronic and zero-point Energies -503.071654 Eh
Sum of electronic and thermal Energies -503.059108 Eh
Sum of electronic and thermal Enthalpies -503.058163 Eh
Sum of electronic and thermal Free Energies -503.110851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1478 -0.0046 1.6308 1.6374

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8651 -67.6696 -76.5016 -0.0045 -2.7596 0.0031

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