GENERAL INFO

Title: 000198192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -440.600769462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5101 2.7577 0.0721 2.8054

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7962 -57.0410 -66.2319 -1.3366 -0.4294 0.2853

JOB |

Energies

Energy Value Units
SCF Done: -440.600767283 Eh
Zero-point correction 0.239054 Eh
Thermal correction to Energy 0.252366 Eh
Thermal correction to Enthalpy 0.253310 Eh
Thermal correction to Gibbs Free Energy 0.200009 Eh
Sum of electronic and zero-point Energies -440.361713 Eh
Sum of electronic and thermal Energies -440.348401 Eh
Sum of electronic and thermal Enthalpies -440.347457 Eh
Sum of electronic and thermal Free Energies -440.400759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5145 2.7548 -0.1208 2.8050

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8699 -57.2030 -66.1424 1.3550 -0.7973 -0.6727

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