GENERAL INFO

Title: 000283763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O2
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: -693.853631997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2407 -1.4245 0.8011 1.6519

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9311 -91.7613 -100.1024 3.8625 -3.7875 3.9538

JOB |

Energies

Energy Value Units
SCF Done: -693.853665275 Eh
Zero-point correction 0.285997 Eh
Thermal correction to Energy 0.301857 Eh
Thermal correction to Enthalpy 0.302801 Eh
Thermal correction to Gibbs Free Energy 0.242878 Eh
Sum of electronic and zero-point Energies -693.567668 Eh
Sum of electronic and thermal Energies -693.551808 Eh
Sum of electronic and thermal Enthalpies -693.550864 Eh
Sum of electronic and thermal Free Energies -693.610787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2254 -1.4821 0.6926 1.6514

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7434 -92.4441 -99.6278 3.9503 -3.1896 4.6903

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