GENERAL INFO

Title: 000084998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 23 N 3 O 1
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: -747.599520136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8583 -0.9443 0.8048 2.2344

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7975 -97.2485 -106.1715 5.1018 -1.4188 1.5152

JOB |

Energies

Energy Value Units
SCF Done: -747.599485219 Eh
Zero-point correction 0.349263 Eh
Thermal correction to Energy 0.365842 Eh
Thermal correction to Enthalpy 0.366787 Eh
Thermal correction to Gibbs Free Energy 0.302986 Eh
Sum of electronic and zero-point Energies -747.250222 Eh
Sum of electronic and thermal Energies -747.233643 Eh
Sum of electronic and thermal Enthalpies -747.232699 Eh
Sum of electronic and thermal Free Energies -747.296499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8820 0.3587 1.1503 2.2347

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1899 -103.3438 -100.6728 0.9997 -5.4670 -4.2250

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