GENERAL INFO

Title: 000170401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 O 2
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: -695.029509499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0966 -1.1063 -1.4895 1.8579

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5663 -96.6982 -97.2745 -3.7864 -3.4779 -11.6192

JOB |

Energies

Energy Value Units
SCF Done: -695.029527760 Eh
Zero-point correction 0.306371 Eh
Thermal correction to Energy 0.324009 Eh
Thermal correction to Enthalpy 0.324953 Eh
Thermal correction to Gibbs Free Energy 0.257351 Eh
Sum of electronic and zero-point Energies -694.723157 Eh
Sum of electronic and thermal Energies -694.705519 Eh
Sum of electronic and thermal Enthalpies -694.704575 Eh
Sum of electronic and thermal Free Energies -694.772176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2915 -1.0013 -1.5372 1.8576

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4738 -96.7908 -98.4101 -2.5623 -1.0682 -12.0006

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