GENERAL INFO

Title: 000240178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152669
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: -655.745329834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9265 -2.1360 -1.9337 3.0266

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9600 -91.9881 -96.4355 -0.7664 -4.8047 -4.8258

JOB |

Energies

Energy Value Units
SCF Done: -655.745315366 Eh
Zero-point correction 0.276873 Eh
Thermal correction to Energy 0.292975 Eh
Thermal correction to Enthalpy 0.293919 Eh
Thermal correction to Gibbs Free Energy 0.232276 Eh
Sum of electronic and zero-point Energies -655.468442 Eh
Sum of electronic and thermal Energies -655.452340 Eh
Sum of electronic and thermal Enthalpies -655.451396 Eh
Sum of electronic and thermal Free Energies -655.513039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1903 2.7510 1.2479 3.0268

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4183 -95.0908 -89.6495 -8.2042 0.6214 -1.7186

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