GENERAL INFO

Title: 000200296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 1 O 2
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: -749.085489904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7535 0.8111 -0.2531 1.9485

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4096 -98.8284 -101.3879 1.8187 3.5598 0.2688

JOB |

Energies

Energy Value Units
SCF Done: -749.085437080 Eh
Zero-point correction 0.300654 Eh
Thermal correction to Energy 0.317046 Eh
Thermal correction to Enthalpy 0.317991 Eh
Thermal correction to Gibbs Free Energy 0.255243 Eh
Sum of electronic and zero-point Energies -748.784784 Eh
Sum of electronic and thermal Energies -748.768391 Eh
Sum of electronic and thermal Enthalpies -748.767446 Eh
Sum of electronic and thermal Free Energies -748.830194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6766 0.9653 -0.2337 1.9486

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5016 -98.8827 -101.4562 1.2804 3.5875 -0.1124

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