GENERAL INFO

Title: 000043131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29466
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: -673.937070785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7585 -1.7052 -2.6084 3.5782

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7395 -92.6677 -99.9398 0.3826 0.0441 1.5140

JOB |

Energies

Energy Value Units
SCF Done: -673.937054383 Eh
Zero-point correction 0.298887 Eh
Thermal correction to Energy 0.313587 Eh
Thermal correction to Enthalpy 0.314531 Eh
Thermal correction to Gibbs Free Energy 0.254575 Eh
Sum of electronic and zero-point Energies -673.638168 Eh
Sum of electronic and thermal Energies -673.623467 Eh
Sum of electronic and thermal Enthalpies -673.622523 Eh
Sum of electronic and thermal Free Energies -673.682479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7241 -2.6014 -1.7504 3.5782

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1200 -92.6043 -100.1637 -0.2519 -0.4310 -1.6988

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