GENERAL INFO

Title: 000255825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O3
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -768.934102307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2646 -2.0877 -1.5966 2.6415

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2358 -87.9002 -107.3275 -3.4148 3.3413 -0.0149

JOB |

Energies

Energy Value Units
SCF Done: -768.934156665 Eh
Zero-point correction 0.287748 Eh
Thermal correction to Energy 0.305643 Eh
Thermal correction to Enthalpy 0.306587 Eh
Thermal correction to Gibbs Free Energy 0.239446 Eh
Sum of electronic and zero-point Energies -768.646409 Eh
Sum of electronic and thermal Energies -768.628514 Eh
Sum of electronic and thermal Enthalpies -768.627570 Eh
Sum of electronic and thermal Free Energies -768.694711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3420 -2.3881 -1.0762 2.6417

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0057 -88.9374 -106.3675 -3.0321 4.0740 -4.3068

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