GENERAL INFO

Title: 000200830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -459.585399879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7538 -2.1076 -0.6333 9.9990

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0216 -51.8031 -52.7904 -1.1486 -3.4980 1.7415

JOB |

Energies

Energy Value Units
SCF Done: -459.585422209 Eh
Zero-point correction 0.219206 Eh
Thermal correction to Energy 0.231174 Eh
Thermal correction to Enthalpy 0.232118 Eh
Thermal correction to Gibbs Free Energy 0.181908 Eh
Sum of electronic and zero-point Energies -459.366216 Eh
Sum of electronic and thermal Energies -459.354248 Eh
Sum of electronic and thermal Enthalpies -459.353304 Eh
Sum of electronic and thermal Free Energies -459.403514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6878 2.3682 0.1632 9.0063

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7556 -51.0930 -53.6934 -2.7475 3.1104 -1.0099

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