GENERAL INFO

Title: 000202635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 1 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: -673.887239868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1504 1.2181 -0.1183 1.2331

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9248 -94.8375 -90.7434 3.3810 -10.8331 -0.9354

JOB |

Energies

Energy Value Units
SCF Done: -673.887156626 Eh
Zero-point correction 0.294555 Eh
Thermal correction to Energy 0.311756 Eh
Thermal correction to Enthalpy 0.312700 Eh
Thermal correction to Gibbs Free Energy 0.249485 Eh
Sum of electronic and zero-point Energies -673.592602 Eh
Sum of electronic and thermal Energies -673.575400 Eh
Sum of electronic and thermal Enthalpies -673.574456 Eh
Sum of electronic and thermal Free Energies -673.637672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4167 -1.1496 -0.1554 1.2326

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8699 -96.4599 -91.2859 3.2875 11.0144 -1.7579

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