GENERAL INFO

Title: 000245676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O2
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: -655.760207666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3152 0.5291 0.0887 0.6223

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7504 -88.9269 -87.5157 -0.4085 2.8875 -0.1561

JOB |

Energies

Energy Value Units
SCF Done: -655.760250800 Eh
Zero-point correction 0.280973 Eh
Thermal correction to Energy 0.295485 Eh
Thermal correction to Enthalpy 0.296429 Eh
Thermal correction to Gibbs Free Energy 0.239559 Eh
Sum of electronic and zero-point Energies -655.479277 Eh
Sum of electronic and thermal Energies -655.464766 Eh
Sum of electronic and thermal Enthalpies -655.463822 Eh
Sum of electronic and thermal Free Energies -655.520692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3086 -0.4147 -0.3456 0.6218

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6664 -88.4486 -88.1225 1.6870 -2.2411 -0.5812

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