GENERAL INFO

Title: 000114659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 O 1
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: -618.659160121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8775 0.4979 0.1495 5.9005

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4403 -83.5677 -93.2169 2.4203 1.5536 3.7281

JOB |

Energies

Energy Value Units
SCF Done: -618.659165600 Eh
Zero-point correction 0.278701 Eh
Thermal correction to Energy 0.294428 Eh
Thermal correction to Enthalpy 0.295373 Eh
Thermal correction to Gibbs Free Energy 0.235500 Eh
Sum of electronic and zero-point Energies -618.380464 Eh
Sum of electronic and thermal Energies -618.364737 Eh
Sum of electronic and thermal Enthalpies -618.363793 Eh
Sum of electronic and thermal Free Energies -618.423666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8845 -0.4290 -0.0260 5.9002

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6465 -82.2311 -94.4959 -2.3659 -0.2439 -0.0827

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