GENERAL INFO

Title: 000234655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17N3O
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: -782.095959529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5632 2.9876 0.0381 3.9367

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3208 -100.5108 -110.7944 6.7489 3.3939 0.3017

JOB |

Energies

Energy Value Units
SCF Done: -782.095968337 Eh
Zero-point correction 0.287356 Eh
Thermal correction to Energy 0.304717 Eh
Thermal correction to Enthalpy 0.305661 Eh
Thermal correction to Gibbs Free Energy 0.238933 Eh
Sum of electronic and zero-point Energies -781.808612 Eh
Sum of electronic and thermal Energies -781.791251 Eh
Sum of electronic and thermal Enthalpies -781.790307 Eh
Sum of electronic and thermal Free Energies -781.857036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5419 3.0030 0.1355 3.9366

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3604 -100.8142 -110.7936 6.2491 3.6086 0.5015

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