GENERAL INFO

Title: 000245508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152392
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: -655.753442202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7060 2.2618 3.6630 5.0848

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2237 -91.8210 -90.2503 -1.3922 -1.7300 1.9489

JOB |

Energies

Energy Value Units
SCF Done: -655.753476963 Eh
Zero-point correction 0.278074 Eh
Thermal correction to Energy 0.294440 Eh
Thermal correction to Enthalpy 0.295385 Eh
Thermal correction to Gibbs Free Energy 0.232294 Eh
Sum of electronic and zero-point Energies -655.475403 Eh
Sum of electronic and thermal Energies -655.459037 Eh
Sum of electronic and thermal Enthalpies -655.458092 Eh
Sum of electronic and thermal Free Energies -655.521183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7217 0.0795 -4.2943 5.0848

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9379 -93.1270 -89.6340 0.1448 -2.1687 -0.1787

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