GENERAL INFO

Title: 000044712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 1
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: -678.488732838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5202 0.9751 0.8030 1.3661

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8488 -103.6742 -104.4133 -1.1216 1.7837 0.5981

JOB |

Energies

Energy Value Units
SCF Done: -678.488578606 Eh
Zero-point correction 0.372254 Eh
Thermal correction to Energy 0.390022 Eh
Thermal correction to Enthalpy 0.390966 Eh
Thermal correction to Gibbs Free Energy 0.327085 Eh
Sum of electronic and zero-point Energies -678.116324 Eh
Sum of electronic and thermal Energies -678.098557 Eh
Sum of electronic and thermal Enthalpies -678.097613 Eh
Sum of electronic and thermal Free Energies -678.161494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3105 1.0184 -0.8564 1.3663

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3352 -103.4127 -104.5263 1.2704 1.8878 -0.2307

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