GENERAL INFO

Title: 000097755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -541.310455938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0611 1.4785 2.4073 3.4970

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2283 -79.1726 -78.0876 -3.2017 -10.5846 -1.7403

JOB |

Energies

Energy Value Units
SCF Done: -541.310494306 Eh
Zero-point correction 0.246123 Eh
Thermal correction to Energy 0.258979 Eh
Thermal correction to Enthalpy 0.259923 Eh
Thermal correction to Gibbs Free Energy 0.206113 Eh
Sum of electronic and zero-point Energies -541.064371 Eh
Sum of electronic and thermal Energies -541.051515 Eh
Sum of electronic and thermal Enthalpies -541.050571 Eh
Sum of electronic and thermal Free Energies -541.104382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0494 1.6928 2.2718 3.4967

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8468 -79.4981 -78.0902 -4.2372 -10.1921 -1.5699

Report data Creative Commons License
This HTML file Creative Commons License