GENERAL INFO

Title: 000144566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 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: -748.587040889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7468 0.0907 -0.0191 2.7484

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0002 -82.7831 -114.6365 0.9999 0.0327 0.7031

JOB |

Energies

Energy Value Units
SCF Done: -748.587049192 Eh
Zero-point correction 0.349801 Eh
Thermal correction to Energy 0.369794 Eh
Thermal correction to Enthalpy 0.370738 Eh
Thermal correction to Gibbs Free Energy 0.300169 Eh
Sum of electronic and zero-point Energies -748.237249 Eh
Sum of electronic and thermal Energies -748.217255 Eh
Sum of electronic and thermal Enthalpies -748.216311 Eh
Sum of electronic and thermal Free Energies -748.286880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7481 -0.0390 -0.0039 2.7483

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8753 -82.7225 -114.6517 0.0427 -0.0073 0.0018

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