GENERAL INFO

Title: 000014615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9189
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: -727.984375504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5944 2.6705 -1.4522 3.0974

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5317 -106.4964 -102.8471 2.3847 0.6807 0.0232

JOB |

Energies

Energy Value Units
SCF Done: -727.984329387 Eh
Zero-point correction 0.290417 Eh
Thermal correction to Energy 0.307285 Eh
Thermal correction to Enthalpy 0.308230 Eh
Thermal correction to Gibbs Free Energy 0.243084 Eh
Sum of electronic and zero-point Energies -727.693913 Eh
Sum of electronic and thermal Energies -727.677044 Eh
Sum of electronic and thermal Enthalpies -727.676100 Eh
Sum of electronic and thermal Free Energies -727.741245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5848 -3.0192 -0.3729 3.0978

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8547 -106.0386 -103.2481 2.6706 -1.7682 1.3369

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