GENERAL INFO

Title: 000124609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90682
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: -673.912559379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7787 -0.3349 -0.5712 1.0221

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9100 -91.8235 -101.2501 -1.2594 3.6078 0.4266

JOB |

Energies

Energy Value Units
SCF Done: -673.912562529 Eh
Zero-point correction 0.297745 Eh
Thermal correction to Energy 0.313475 Eh
Thermal correction to Enthalpy 0.314419 Eh
Thermal correction to Gibbs Free Energy 0.254293 Eh
Sum of electronic and zero-point Energies -673.614818 Eh
Sum of electronic and thermal Energies -673.599087 Eh
Sum of electronic and thermal Enthalpies -673.598143 Eh
Sum of electronic and thermal Free Energies -673.658269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7802 0.3404 0.5659 1.0221

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7863 -91.7946 -101.2523 1.2712 -3.6437 0.3439

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