GENERAL INFO

Title: 000074185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42617
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: -693.802170970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9067 -0.5206 1.8964 2.1655

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7445 -85.0043 -100.1712 2.8980 -0.3024 1.3289

JOB |

Energies

Energy Value Units
SCF Done: -693.802143713 Eh
Zero-point correction 0.283710 Eh
Thermal correction to Energy 0.300449 Eh
Thermal correction to Enthalpy 0.301393 Eh
Thermal correction to Gibbs Free Energy 0.236882 Eh
Sum of electronic and zero-point Energies -693.518433 Eh
Sum of electronic and thermal Energies -693.501695 Eh
Sum of electronic and thermal Enthalpies -693.500751 Eh
Sum of electronic and thermal Free Energies -693.565262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2380 0.4355 -1.7226 2.1656

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6660 -87.3328 -99.9677 -1.8764 1.6838 1.9508

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