GENERAL INFO

Title: 000088059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 3 O 2
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: -858.443731652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4899 1.2196 6.9652 7.2264

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5863 -110.2435 -111.3377 20.7211 0.8463 -10.2841

JOB |

Energies

Energy Value Units
SCF Done: -858.443676954 Eh
Zero-point correction 0.309315 Eh
Thermal correction to Energy 0.330083 Eh
Thermal correction to Enthalpy 0.331027 Eh
Thermal correction to Gibbs Free Energy 0.258041 Eh
Sum of electronic and zero-point Energies -858.134362 Eh
Sum of electronic and thermal Energies -858.113594 Eh
Sum of electronic and thermal Enthalpies -858.112650 Eh
Sum of electronic and thermal Free Energies -858.185636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9303 -3.6320 5.9421 7.2267

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3469 -103.5848 -121.7306 19.0720 14.2765 -1.6351

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