GENERAL INFO

Title: 000162683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -783.666538894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0899 3.9677 -0.6850 9.9418

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6219 -88.1409 -97.9738 4.6551 -1.3066 0.4535

JOB |

Energies

Energy Value Units
SCF Done: -783.666506998 Eh
Zero-point correction 0.320739 Eh
Thermal correction to Energy 0.338372 Eh
Thermal correction to Enthalpy 0.339316 Eh
Thermal correction to Gibbs Free Energy 0.275518 Eh
Sum of electronic and zero-point Energies -783.345768 Eh
Sum of electronic and thermal Energies -783.328135 Eh
Sum of electronic and thermal Enthalpies -783.327191 Eh
Sum of electronic and thermal Free Energies -783.390989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0465 4.0913 -0.0766 9.0272

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.8055 -88.9766 -97.5665 4.6362 -1.0952 1.7985

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