GENERAL INFO

Title: 000245524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H23N3O
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: -671.556792338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0221 -1.9464 -2.1824 5.8114

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5710 -86.1453 -95.5773 -11.9591 -9.0858 -4.3099

JOB |

Energies

Energy Value Units
SCF Done: -671.556762082 Eh
Zero-point correction 0.336206 Eh
Thermal correction to Energy 0.354188 Eh
Thermal correction to Enthalpy 0.355132 Eh
Thermal correction to Gibbs Free Energy 0.286512 Eh
Sum of electronic and zero-point Energies -671.220556 Eh
Sum of electronic and thermal Energies -671.202575 Eh
Sum of electronic and thermal Enthalpies -671.201630 Eh
Sum of electronic and thermal Free Energies -671.270250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0166 2.1644 1.9802 5.8113

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9773 -87.2364 -94.6334 13.5378 7.9867 -5.0389

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