GENERAL INFO

Title: 000097942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62327
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: -693.841374375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0239 0.4612 1.2395 1.3228

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0204 -91.9817 -96.2610 -2.4440 0.7093 -2.3089

JOB |

Energies

Energy Value Units
SCF Done: -693.841415046 Eh
Zero-point correction 0.287953 Eh
Thermal correction to Energy 0.302794 Eh
Thermal correction to Enthalpy 0.303738 Eh
Thermal correction to Gibbs Free Energy 0.244564 Eh
Sum of electronic and zero-point Energies -693.553462 Eh
Sum of electronic and thermal Energies -693.538621 Eh
Sum of electronic and thermal Enthalpies -693.537677 Eh
Sum of electronic and thermal Free Energies -693.596851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0710 -0.6669 -1.1402 1.3228

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1767 -92.6868 -95.3247 2.4899 -0.7829 -2.8480

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