GENERAL INFO

Title: 000188560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 3 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: -784.455410071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0115 -4.8241 -1.5733 5.0742

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9106 -115.4666 -118.6150 -1.1689 -1.8589 4.8335

JOB |

Energies

Energy Value Units
SCF Done: -784.455185499 Eh
Zero-point correction 0.331434 Eh
Thermal correction to Energy 0.349319 Eh
Thermal correction to Enthalpy 0.350263 Eh
Thermal correction to Gibbs Free Energy 0.284461 Eh
Sum of electronic and zero-point Energies -784.123751 Eh
Sum of electronic and thermal Energies -784.105866 Eh
Sum of electronic and thermal Enthalpies -784.104922 Eh
Sum of electronic and thermal Free Energies -784.170725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0473 -4.3594 -2.5966 5.0743

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9543 -119.8744 -116.9516 -2.6476 0.0104 3.9278

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