GENERAL INFO

Title: 000239009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O2
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: -654.546994714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4951 0.2071 -1.3064 1.4123

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2705 -88.2373 -87.0706 -1.4238 -2.0329 0.8596

JOB |

Energies

Energy Value Units
SCF Done: -654.546978194 Eh
Zero-point correction 0.255812 Eh
Thermal correction to Energy 0.271346 Eh
Thermal correction to Enthalpy 0.272290 Eh
Thermal correction to Gibbs Free Energy 0.210351 Eh
Sum of electronic and zero-point Energies -654.291166 Eh
Sum of electronic and thermal Energies -654.275633 Eh
Sum of electronic and thermal Enthalpies -654.274688 Eh
Sum of electronic and thermal Free Energies -654.336627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4446 0.1724 -1.3295 1.4125

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6304 -87.5782 -87.5849 -2.1617 1.6720 -1.0683

Report data Creative Commons License
This HTML file Creative Commons License