GENERAL INFO

Title: 000272485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O2
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: -654.525832210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8741 2.6481 -0.1013 3.2457

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9304 -79.0327 -93.0330 11.2412 0.1297 -0.3409

JOB |

Energies

Energy Value Units
SCF Done: -654.525826656 Eh
Zero-point correction 0.257354 Eh
Thermal correction to Energy 0.271948 Eh
Thermal correction to Enthalpy 0.272892 Eh
Thermal correction to Gibbs Free Energy 0.215629 Eh
Sum of electronic and zero-point Energies -654.268472 Eh
Sum of electronic and thermal Energies -654.253878 Eh
Sum of electronic and thermal Enthalpies -654.252934 Eh
Sum of electronic and thermal Free Energies -654.310198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9217 2.6153 0.0383 3.2457

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6493 -79.8793 -93.0353 10.9256 0.6299 0.2713

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