GENERAL INFO

Title: 000232228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139350
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: -655.757151275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4356 -2.0008 1.0587 2.3051

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6296 -89.2782 -87.2918 2.5840 -1.6805 0.4322

JOB |

Energies

Energy Value Units
SCF Done: -655.757116377 Eh
Zero-point correction 0.280568 Eh
Thermal correction to Energy 0.295080 Eh
Thermal correction to Enthalpy 0.296024 Eh
Thermal correction to Gibbs Free Energy 0.239813 Eh
Sum of electronic and zero-point Energies -655.476548 Eh
Sum of electronic and thermal Energies -655.462036 Eh
Sum of electronic and thermal Enthalpies -655.461092 Eh
Sum of electronic and thermal Free Energies -655.517303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4928 -2.0460 0.9412 2.3054

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6434 -89.2132 -87.1720 2.4133 -1.4410 0.2273

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