GENERAL INFO

Title: 000162147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 2
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: -694.504205693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0481 0.1115 1.0199 1.0271

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7920 -103.8795 -100.2231 1.5103 -2.0219 -2.2139

JOB |

Energies

Energy Value Units
SCF Done: -694.504224248 Eh
Zero-point correction 0.367029 Eh
Thermal correction to Energy 0.381266 Eh
Thermal correction to Enthalpy 0.382210 Eh
Thermal correction to Gibbs Free Energy 0.327158 Eh
Sum of electronic and zero-point Energies -694.137196 Eh
Sum of electronic and thermal Energies -694.122958 Eh
Sum of electronic and thermal Enthalpies -694.122014 Eh
Sum of electronic and thermal Free Energies -694.177066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0508 0.1503 1.0147 1.0270

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7167 -104.0805 -100.1128 1.3434 -2.1311 -1.9963

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