GENERAL INFO

Title: 000240118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152719
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: -655.732866747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3678 5.0659 -1.6000 5.3253

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8054 -89.3429 -89.2361 -2.9052 2.6882 1.3021

JOB |

Energies

Energy Value Units
SCF Done: -655.732863668 Eh
Zero-point correction 0.275522 Eh
Thermal correction to Energy 0.292299 Eh
Thermal correction to Enthalpy 0.293243 Eh
Thermal correction to Gibbs Free Energy 0.230887 Eh
Sum of electronic and zero-point Energies -655.457342 Eh
Sum of electronic and thermal Energies -655.440565 Eh
Sum of electronic and thermal Enthalpies -655.439620 Eh
Sum of electronic and thermal Free Energies -655.501977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3796 5.0461 1.6587 5.3252

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7557 -89.2219 -89.4942 2.7717 2.8990 -1.5594

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