GENERAL INFO

Title: 000180405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 1 O 3
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: -825.444898334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3921 -0.6373 1.1518 3.6386

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2831 -123.1316 -103.1141 -2.9215 2.5759 7.6653

JOB |

Energies

Energy Value Units
SCF Done: -825.444901526 Eh
Zero-point correction 0.328112 Eh
Thermal correction to Energy 0.346662 Eh
Thermal correction to Enthalpy 0.347606 Eh
Thermal correction to Gibbs Free Energy 0.281144 Eh
Sum of electronic and zero-point Energies -825.116789 Eh
Sum of electronic and thermal Energies -825.098239 Eh
Sum of electronic and thermal Enthalpies -825.097295 Eh
Sum of electronic and thermal Free Energies -825.163757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4034 -0.6122 1.1320 3.6386

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7518 -123.2671 -103.1487 -2.5378 2.4388 7.6987

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