GENERAL INFO

Title: 000189522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -654.514263514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0632 -0.1994 0.1076 0.2352

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0696 -87.6313 -91.5172 3.9631 3.4784 -1.0388

JOB |

Energies

Energy Value Units
SCF Done: -654.514272865 Eh
Zero-point correction 0.256115 Eh
Thermal correction to Energy 0.270321 Eh
Thermal correction to Enthalpy 0.271265 Eh
Thermal correction to Gibbs Free Energy 0.211931 Eh
Sum of electronic and zero-point Energies -654.258158 Eh
Sum of electronic and thermal Energies -654.243952 Eh
Sum of electronic and thermal Enthalpies -654.243007 Eh
Sum of electronic and thermal Free Energies -654.302342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0641 -0.1926 0.1187 0.2352

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9653 -87.8271 -91.4209 4.1537 3.2113 -1.2908

Report data Creative Commons License
This HTML file Creative Commons License