GENERAL INFO

Title: 000060292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 3 O 3
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: -896.811342658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8950 -0.9535 0.2446 2.1354

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8748 -121.1063 -120.7358 3.3234 -2.8474 -1.3913

JOB |

Energies

Energy Value Units
SCF Done: -896.811262944 Eh
Zero-point correction 0.336137 Eh
Thermal correction to Energy 0.354131 Eh
Thermal correction to Enthalpy 0.355075 Eh
Thermal correction to Gibbs Free Energy 0.289948 Eh
Sum of electronic and zero-point Energies -896.475126 Eh
Sum of electronic and thermal Energies -896.457132 Eh
Sum of electronic and thermal Enthalpies -896.456188 Eh
Sum of electronic and thermal Free Energies -896.521315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8779 0.9990 0.1883 2.1354

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0185 -121.0236 -121.0615 3.6189 2.4777 1.3035

Report data Creative Commons License
This HTML file Creative Commons License