GENERAL INFO

Title: 000184808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112133
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: -554.997064429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5034 0.3406 1.0839 1.2427

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8618 -77.2124 -79.2514 12.8398 9.7092 -9.2264

JOB |

Energies

Energy Value Units
SCF Done: -554.997066360 Eh
Zero-point correction 0.274248 Eh
Thermal correction to Energy 0.289969 Eh
Thermal correction to Enthalpy 0.290913 Eh
Thermal correction to Gibbs Free Energy 0.227824 Eh
Sum of electronic and zero-point Energies -554.722819 Eh
Sum of electronic and thermal Energies -554.707097 Eh
Sum of electronic and thermal Enthalpies -554.706153 Eh
Sum of electronic and thermal Free Energies -554.769242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5125 -0.6145 0.9509 1.2428

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5294 -82.5821 -74.2248 14.9190 -6.0261 8.3637

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