GENERAL INFO

Title: 000103719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83523
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: -503.268831797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1677 -0.1673 -1.3525 1.3731

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6573 -69.5610 -74.2606 -3.4604 -3.7914 1.0646

JOB |

Energies

Energy Value Units
SCF Done: -503.268811927 Eh
Zero-point correction 0.244641 Eh
Thermal correction to Energy 0.254961 Eh
Thermal correction to Enthalpy 0.255905 Eh
Thermal correction to Gibbs Free Energy 0.209088 Eh
Sum of electronic and zero-point Energies -503.024171 Eh
Sum of electronic and thermal Energies -503.013851 Eh
Sum of electronic and thermal Enthalpies -503.012907 Eh
Sum of electronic and thermal Free Energies -503.059724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1768 -0.1630 1.3523 1.3735

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1823 -70.0692 -74.2727 3.5137 -3.7544 -0.7576

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