GENERAL INFO

Title: 000122559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -896.545962864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5676 1.5548 0.0025 3.8917

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5741 -122.7225 -112.5414 7.2364 0.1004 4.1345

JOB |

Energies

Energy Value Units
SCF Done: -896.545959922 Eh
Zero-point correction 0.316882 Eh
Thermal correction to Energy 0.336710 Eh
Thermal correction to Enthalpy 0.337654 Eh
Thermal correction to Gibbs Free Energy 0.268365 Eh
Sum of electronic and zero-point Energies -896.229078 Eh
Sum of electronic and thermal Energies -896.209250 Eh
Sum of electronic and thermal Enthalpies -896.208306 Eh
Sum of electronic and thermal Free Energies -896.277595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5700 1.5460 -0.1033 3.8917

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8822 -123.2022 -112.1085 -6.8452 0.5890 -3.5991

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