GENERAL INFO

Title: 000015252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 25 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: -559.503415621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0727 0.1273 -0.8717 1.3881

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0653 -95.1004 -77.7813 2.1392 -3.1890 -3.5153

JOB |

Energies

Energy Value Units
SCF Done: -559.503406050 Eh
Zero-point correction 0.347040 Eh
Thermal correction to Energy 0.364908 Eh
Thermal correction to Enthalpy 0.365852 Eh
Thermal correction to Gibbs Free Energy 0.299249 Eh
Sum of electronic and zero-point Energies -559.156366 Eh
Sum of electronic and thermal Energies -559.138499 Eh
Sum of electronic and thermal Enthalpies -559.137554 Eh
Sum of electronic and thermal Free Energies -559.204157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9979 -0.2883 -0.9211 1.3882

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6974 -95.8486 -77.4701 -1.2822 3.9136 0.0251

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