GENERAL INFO

Title: 000017543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 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: -554.954439678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4102 1.8089 -2.2030 2.8798

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7925 -76.4745 -75.1389 0.8056 0.0117 3.4472

JOB |

Energies

Energy Value Units
SCF Done: -554.954414216 Eh
Zero-point correction 0.271424 Eh
Thermal correction to Energy 0.287054 Eh
Thermal correction to Enthalpy 0.287999 Eh
Thermal correction to Gibbs Free Energy 0.227958 Eh
Sum of electronic and zero-point Energies -554.682990 Eh
Sum of electronic and thermal Energies -554.667360 Eh
Sum of electronic and thermal Enthalpies -554.666416 Eh
Sum of electronic and thermal Free Energies -554.726457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9247 2.1291 -1.7046 2.8799

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5580 -77.9633 -74.1266 -0.2460 1.0704 2.6997

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