GENERAL INFO

Title: 000050234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -602.403603618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2253 -0.5854 0.1581 1.3671

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6232 -94.2277 -94.8363 -0.9033 -2.0562 1.7235

JOB |

Energies

Energy Value Units
SCF Done: -602.403572230 Eh
Zero-point correction 0.364681 Eh
Thermal correction to Energy 0.378937 Eh
Thermal correction to Enthalpy 0.379881 Eh
Thermal correction to Gibbs Free Energy 0.325549 Eh
Sum of electronic and zero-point Energies -602.038891 Eh
Sum of electronic and thermal Energies -602.024635 Eh
Sum of electronic and thermal Enthalpies -602.023691 Eh
Sum of electronic and thermal Free Energies -602.078023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2333 -0.5723 -0.1403 1.3669

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7590 -94.4268 -94.6896 0.7007 -2.0752 -1.6948

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