GENERAL INFO

Title: 000156353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95636
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: -693.806650981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4773 -1.3220 -0.4096 1.4640

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2289 -90.2441 -99.5245 -5.5979 2.1434 -1.4814

JOB |

Energies

Energy Value Units
SCF Done: -693.806604113 Eh
Zero-point correction 0.283245 Eh
Thermal correction to Energy 0.299391 Eh
Thermal correction to Enthalpy 0.300335 Eh
Thermal correction to Gibbs Free Energy 0.240338 Eh
Sum of electronic and zero-point Energies -693.523359 Eh
Sum of electronic and thermal Energies -693.507213 Eh
Sum of electronic and thermal Enthalpies -693.506269 Eh
Sum of electronic and thermal Free Energies -693.566266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4710 -1.2811 0.5304 1.4644

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0775 -90.2764 -99.5752 5.6689 1.6181 0.3766

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