GENERAL INFO

Title: 000270047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21N3O2
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: -897.766777846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7359 2.1172 -0.6906 2.3455

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9754 -121.3277 -122.2435 14.4580 -9.4732 -3.4352

JOB |

Energies

Energy Value Units
SCF Done: -897.766735496 Eh
Zero-point correction 0.343758 Eh
Thermal correction to Energy 0.362619 Eh
Thermal correction to Enthalpy 0.363563 Eh
Thermal correction to Gibbs Free Energy 0.295669 Eh
Sum of electronic and zero-point Energies -897.422978 Eh
Sum of electronic and thermal Energies -897.404116 Eh
Sum of electronic and thermal Enthalpies -897.403172 Eh
Sum of electronic and thermal Free Energies -897.471066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6999 -2.0960 0.7858 2.3454

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7548 -121.2826 -121.1737 -14.0822 9.5327 -4.1925

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