GENERAL INFO

Title: 000104009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83330
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: -503.306304121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6899 -1.3200 0.5237 2.2073

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1811 -67.3937 -76.1770 -8.5518 7.8892 -0.5337

JOB |

Energies

Energy Value Units
SCF Done: -503.306306106 Eh
Zero-point correction 0.240993 Eh
Thermal correction to Energy 0.253468 Eh
Thermal correction to Enthalpy 0.254412 Eh
Thermal correction to Gibbs Free Energy 0.200120 Eh
Sum of electronic and zero-point Energies -503.065313 Eh
Sum of electronic and thermal Energies -503.052839 Eh
Sum of electronic and thermal Enthalpies -503.051894 Eh
Sum of electronic and thermal Free Energies -503.106186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6799 1.3317 0.5265 2.2074

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4218 -67.4933 -76.2581 -8.4651 -7.7552 0.4143

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