GENERAL INFO

Title: 000207477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 N 5
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: -703.429183977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1351 -1.0608 -0.0425 2.3845

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0113 -84.8604 -97.9568 -3.3346 -1.4332 1.2283

JOB |

Energies

Energy Value Units
SCF Done: -703.429170939 Eh
Zero-point correction 0.299632 Eh
Thermal correction to Energy 0.315566 Eh
Thermal correction to Enthalpy 0.316511 Eh
Thermal correction to Gibbs Free Energy 0.255614 Eh
Sum of electronic and zero-point Energies -703.129539 Eh
Sum of electronic and thermal Energies -703.113605 Eh
Sum of electronic and thermal Enthalpies -703.112660 Eh
Sum of electronic and thermal Free Energies -703.173557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1729 0.9809 0.0481 2.3845

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3815 -84.4861 -98.0160 3.0916 1.2085 1.0723

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