GENERAL INFO

Title: 000219279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23N
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: -601.189906532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0706 0.3063 0.7006 0.7679

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4898 -87.5299 -98.3099 -1.7380 5.3729 0.7283

JOB |

Energies

Energy Value Units
SCF Done: -601.189911642 Eh
Zero-point correction 0.334980 Eh
Thermal correction to Energy 0.352061 Eh
Thermal correction to Enthalpy 0.353005 Eh
Thermal correction to Gibbs Free Energy 0.290692 Eh
Sum of electronic and zero-point Energies -600.854932 Eh
Sum of electronic and thermal Energies -600.837851 Eh
Sum of electronic and thermal Enthalpies -600.836907 Eh
Sum of electronic and thermal Free Energies -600.899220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0607 -0.3052 -0.7021 0.7680

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2758 -87.5757 -98.5231 1.7610 -5.1343 0.7710

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