GENERAL INFO

Title: 000179779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109890
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: -693.807096813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5296 1.3751 0.7864 1.6703

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3390 -92.2550 -99.5833 3.1004 -0.4483 -1.1760

JOB |

Energies

Energy Value Units
SCF Done: -693.807100318 Eh
Zero-point correction 0.283321 Eh
Thermal correction to Energy 0.299815 Eh
Thermal correction to Enthalpy 0.300759 Eh
Thermal correction to Gibbs Free Energy 0.239927 Eh
Sum of electronic and zero-point Energies -693.523779 Eh
Sum of electronic and thermal Energies -693.507285 Eh
Sum of electronic and thermal Enthalpies -693.506341 Eh
Sum of electronic and thermal Free Energies -693.567174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5378 1.3666 0.7957 1.6703

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3255 -91.8758 -99.3207 3.1002 -0.4333 -0.7751

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