GENERAL INFO

Title: 000201984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 4
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: -803.843114451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9369 -0.5280 -3.0331 3.6374

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2835 -109.1581 -117.1559 5.0937 -2.6076 0.6632

JOB |

Energies

Energy Value Units
SCF Done: -803.843140018 Eh
Zero-point correction 0.369947 Eh
Thermal correction to Energy 0.389756 Eh
Thermal correction to Enthalpy 0.390700 Eh
Thermal correction to Gibbs Free Energy 0.320084 Eh
Sum of electronic and zero-point Energies -803.473193 Eh
Sum of electronic and thermal Energies -803.453384 Eh
Sum of electronic and thermal Enthalpies -803.452440 Eh
Sum of electronic and thermal Free Energies -803.523056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0057 1.6593 -1.2018 3.6376

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7826 -109.2141 -116.6803 5.3242 -0.9572 1.9524

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