GENERAL INFO

Title: 000213244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124902
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: -601.202681542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3368 -1.3757 -0.5521 1.5201

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4648 -95.4991 -89.5336 -8.3561 -4.3312 0.0660

JOB |

Energies

Energy Value Units
SCF Done: -601.202618063 Eh
Zero-point correction 0.337116 Eh
Thermal correction to Energy 0.354579 Eh
Thermal correction to Enthalpy 0.355523 Eh
Thermal correction to Gibbs Free Energy 0.288883 Eh
Sum of electronic and zero-point Energies -600.865502 Eh
Sum of electronic and thermal Energies -600.848039 Eh
Sum of electronic and thermal Enthalpies -600.847095 Eh
Sum of electronic and thermal Free Energies -600.913735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3284 1.2410 0.8143 1.5202

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4012 -95.5656 -89.8312 7.4124 5.9571 -1.2536

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