GENERAL INFO

Title: 000041425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 2 O 1
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: -727.995026092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8763 1.6387 0.9052 2.6505

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6861 -90.9105 -103.7169 4.5961 -4.9628 -3.1197

JOB |

Energies

Energy Value Units
SCF Done: -727.994999838 Eh
Zero-point correction 0.292664 Eh
Thermal correction to Energy 0.309141 Eh
Thermal correction to Enthalpy 0.310085 Eh
Thermal correction to Gibbs Free Energy 0.246624 Eh
Sum of electronic and zero-point Energies -727.702336 Eh
Sum of electronic and thermal Energies -727.685859 Eh
Sum of electronic and thermal Enthalpies -727.684915 Eh
Sum of electronic and thermal Free Energies -727.748376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9813 1.2822 1.2065 2.6505

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8498 -90.3261 -105.1688 5.7511 -1.5284 1.1968

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