GENERAL INFO

Title: 000087765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56956
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: -693.835309791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4725 -0.4673 1.3837 1.5350

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1176 -89.2585 -101.7346 -0.6097 -3.3085 4.3597

JOB |

Energies

Energy Value Units
SCF Done: -693.835204200 Eh
Zero-point correction 0.286829 Eh
Thermal correction to Energy 0.301067 Eh
Thermal correction to Enthalpy 0.302011 Eh
Thermal correction to Gibbs Free Energy 0.245601 Eh
Sum of electronic and zero-point Energies -693.548375 Eh
Sum of electronic and thermal Energies -693.534137 Eh
Sum of electronic and thermal Enthalpies -693.533193 Eh
Sum of electronic and thermal Free Energies -693.589603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4695 0.2351 1.4424 1.5350

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3025 -88.1984 -102.6924 -1.2274 3.0539 -2.3098

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