GENERAL INFO

Title: 000278125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177209
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: -654.515786014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2132 -0.2086 1.0433 2.4557

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3999 -83.5729 -91.8680 -0.4029 -1.3530 2.4128

JOB |

Energies

Energy Value Units
SCF Done: -654.515778804 Eh
Zero-point correction 0.256749 Eh
Thermal correction to Energy 0.271606 Eh
Thermal correction to Enthalpy 0.272550 Eh
Thermal correction to Gibbs Free Energy 0.214573 Eh
Sum of electronic and zero-point Energies -654.259030 Eh
Sum of electronic and thermal Energies -654.244173 Eh
Sum of electronic and thermal Enthalpies -654.243229 Eh
Sum of electronic and thermal Free Energies -654.301206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1700 0.2980 1.1100 2.4556

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5384 -83.6997 -91.4350 -0.9413 0.3367 -2.5933

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