GENERAL INFO

Title: 000038257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25017
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: -602.402608178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3999 -0.2772 -0.8236 0.9567

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0074 -92.7708 -95.4902 0.1407 0.8799 0.9119

JOB |

Energies

Energy Value Units
SCF Done: -602.402738272 Eh
Zero-point correction 0.366054 Eh
Thermal correction to Energy 0.380417 Eh
Thermal correction to Enthalpy 0.381361 Eh
Thermal correction to Gibbs Free Energy 0.324590 Eh
Sum of electronic and zero-point Energies -602.036684 Eh
Sum of electronic and thermal Energies -602.022322 Eh
Sum of electronic and thermal Enthalpies -602.021377 Eh
Sum of electronic and thermal Free Energies -602.078148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4029 0.1731 -0.8498 0.9563

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0883 -94.2218 -94.0263 -0.2921 0.7655 1.6408

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