GENERAL INFO

Title: 000090285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57750
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: -678.496546876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4661 0.0191 -0.2588 0.5335

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9260 -107.1503 -101.7704 -0.2473 2.5885 -2.0102

JOB |

Energies

Energy Value Units
SCF Done: -678.496503342 Eh
Zero-point correction 0.372742 Eh
Thermal correction to Energy 0.390757 Eh
Thermal correction to Enthalpy 0.391702 Eh
Thermal correction to Gibbs Free Energy 0.325695 Eh
Sum of electronic and zero-point Energies -678.123761 Eh
Sum of electronic and thermal Energies -678.105746 Eh
Sum of electronic and thermal Enthalpies -678.104802 Eh
Sum of electronic and thermal Free Energies -678.170809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4676 -0.0243 -0.2563 0.5338

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0525 -107.5138 -101.4552 0.1346 2.6001 -1.3030

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