GENERAL INFO

Title: 000261998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19N3O2
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: -858.467890118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9391 4.5574 -0.3552 4.6667

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0741 -107.8926 -116.6550 -27.5840 -0.5538 1.8226

JOB |

Energies

Energy Value Units
SCF Done: -858.467932743 Eh
Zero-point correction 0.311478 Eh
Thermal correction to Energy 0.330708 Eh
Thermal correction to Enthalpy 0.331652 Eh
Thermal correction to Gibbs Free Energy 0.264081 Eh
Sum of electronic and zero-point Energies -858.156455 Eh
Sum of electronic and thermal Energies -858.137224 Eh
Sum of electronic and thermal Enthalpies -858.136280 Eh
Sum of electronic and thermal Free Energies -858.203851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8091 4.5884 -0.2626 4.6666

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4615 -106.9607 -116.5810 -27.9496 0.2214 0.3701

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