GENERAL INFO

Title: 000270625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172707
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: -655.755749891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7352 0.4493 -1.4535 1.6897

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8776 -87.2312 -94.9214 3.3399 -5.2636 2.6194

JOB |

Energies

Energy Value Units
SCF Done: -655.755739352 Eh
Zero-point correction 0.279605 Eh
Thermal correction to Energy 0.293683 Eh
Thermal correction to Enthalpy 0.294627 Eh
Thermal correction to Gibbs Free Energy 0.238741 Eh
Sum of electronic and zero-point Energies -655.476134 Eh
Sum of electronic and thermal Energies -655.462057 Eh
Sum of electronic and thermal Enthalpies -655.461112 Eh
Sum of electronic and thermal Free Energies -655.516999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7532 0.7783 -1.2968 1.6896

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0938 -88.5936 -93.1548 4.7895 -4.2467 3.9565

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