GENERAL INFO

Title: 000035846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 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: -554.740374202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8363 -1.3812 -0.0537 2.2983

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6615 -75.7506 -77.7630 -0.8900 -0.9542 -0.3604

JOB |

Energies

Energy Value Units
SCF Done: -554.740359667 Eh
Zero-point correction 0.265336 Eh
Thermal correction to Energy 0.276446 Eh
Thermal correction to Enthalpy 0.277390 Eh
Thermal correction to Gibbs Free Energy 0.228966 Eh
Sum of electronic and zero-point Energies -554.475023 Eh
Sum of electronic and thermal Energies -554.463913 Eh
Sum of electronic and thermal Enthalpies -554.462969 Eh
Sum of electronic and thermal Free Energies -554.511394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7901 -1.4421 -0.0341 2.2990

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3943 -75.9690 -77.7388 -1.1954 -0.8121 -0.3409

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