GENERAL INFO

Title: 000221677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132657
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: -655.757157109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1985 -0.2928 2.2300 2.2579

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7248 -87.5572 -91.3595 -0.4891 2.4883 0.7121

JOB |

Energies

Energy Value Units
SCF Done: -655.757124395 Eh
Zero-point correction 0.280026 Eh
Thermal correction to Energy 0.294534 Eh
Thermal correction to Enthalpy 0.295478 Eh
Thermal correction to Gibbs Free Energy 0.239805 Eh
Sum of electronic and zero-point Energies -655.477098 Eh
Sum of electronic and thermal Energies -655.462591 Eh
Sum of electronic and thermal Enthalpies -655.461646 Eh
Sum of electronic and thermal Free Energies -655.517320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2001 -0.1614 -2.2428 2.2575

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7835 -87.4703 -91.4556 0.4037 2.2180 -0.4331

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