GENERAL INFO

Title: 000107318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -693.817370015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9866 2.0973 -0.1277 2.3212

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4480 -96.6725 -100.3752 -0.8137 -1.6016 0.1662

JOB |

Energies

Energy Value Units
SCF Done: -693.817309157 Eh
Zero-point correction 0.283869 Eh
Thermal correction to Energy 0.299838 Eh
Thermal correction to Enthalpy 0.300783 Eh
Thermal correction to Gibbs Free Energy 0.238496 Eh
Sum of electronic and zero-point Energies -693.533440 Eh
Sum of electronic and thermal Energies -693.517471 Eh
Sum of electronic and thermal Enthalpies -693.516527 Eh
Sum of electronic and thermal Free Energies -693.578813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9737 -2.1056 -0.0765 2.3211

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9426 -96.8868 -100.3140 0.0258 1.5589 0.5528

Report data Creative Commons License
This HTML file Creative Commons License