GENERAL INFO

Title: 000036170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -711.747311903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0869 1.8417 -0.9701 2.3483

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7330 -98.5143 -106.1474 -0.2799 3.5260 0.2509

JOB |

Energies

Energy Value Units
SCF Done: -711.747260352 Eh
Zero-point correction 0.376130 Eh
Thermal correction to Energy 0.392599 Eh
Thermal correction to Enthalpy 0.393543 Eh
Thermal correction to Gibbs Free Energy 0.330401 Eh
Sum of electronic and zero-point Energies -711.371130 Eh
Sum of electronic and thermal Energies -711.354661 Eh
Sum of electronic and thermal Enthalpies -711.353717 Eh
Sum of electronic and thermal Free Energies -711.416860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1434 -1.6752 1.1835 2.3483

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3144 -98.8104 -106.1855 -0.4479 -3.3114 -0.6602

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