GENERAL INFO

Title: 000193111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116214
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: -693.820276498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0650 -1.2616 0.6218 1.4080

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4784 -98.3927 -94.8463 -0.2695 -0.2717 5.8126

JOB |

Energies

Energy Value Units
SCF Done: -693.820189530 Eh
Zero-point correction 0.286214 Eh
Thermal correction to Energy 0.301470 Eh
Thermal correction to Enthalpy 0.302414 Eh
Thermal correction to Gibbs Free Energy 0.243251 Eh
Sum of electronic and zero-point Energies -693.533975 Eh
Sum of electronic and thermal Energies -693.518719 Eh
Sum of electronic and thermal Enthalpies -693.517775 Eh
Sum of electronic and thermal Free Energies -693.576939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0741 -1.0299 -0.9569 1.4078

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4485 -94.9263 -98.3381 0.2228 -0.2766 -5.8331

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