GENERAL INFO

Title: 000257136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21N3O2
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: -935.814029372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8733 -2.3093 4.3460 5.6988

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8164 -129.7305 -127.6184 2.3502 10.1750 1.7466

JOB |

Energies

Energy Value Units
SCF Done: -935.814013975 Eh
Zero-point correction 0.345958 Eh
Thermal correction to Energy 0.367053 Eh
Thermal correction to Enthalpy 0.367998 Eh
Thermal correction to Gibbs Free Energy 0.294352 Eh
Sum of electronic and zero-point Energies -935.468056 Eh
Sum of electronic and thermal Energies -935.446961 Eh
Sum of electronic and thermal Enthalpies -935.446016 Eh
Sum of electronic and thermal Free Energies -935.519662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6847 3.8303 3.2550 5.6986

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0258 -130.7762 -126.4431 -2.7143 -11.0338 -0.0234

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