GENERAL INFO

Title: 000293436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190569
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: -654.565594356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7850 -0.6622 1.1141 1.5152

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7778 -86.8257 -91.8383 -7.2560 3.2283 6.3571

JOB |

Energies

Energy Value Units
SCF Done: -654.565577655 Eh
Zero-point correction 0.255758 Eh
Thermal correction to Energy 0.271446 Eh
Thermal correction to Enthalpy 0.272390 Eh
Thermal correction to Gibbs Free Energy 0.209869 Eh
Sum of electronic and zero-point Energies -654.309820 Eh
Sum of electronic and thermal Energies -654.294132 Eh
Sum of electronic and thermal Enthalpies -654.293188 Eh
Sum of electronic and thermal Free Energies -654.355709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7384 0.6309 1.1630 1.5152

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7892 -86.6125 -92.6897 -6.3368 -2.7910 -6.2604

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