GENERAL INFO

Title: 000239647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H25N
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: -602.354189950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2074 -1.3110 1.0551 1.6956

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7043 -95.1900 -94.4575 3.1396 -1.9420 -0.6886

JOB |

Energies

Energy Value Units
SCF Done: -602.354237651 Eh
Zero-point correction 0.358352 Eh
Thermal correction to Energy 0.375568 Eh
Thermal correction to Enthalpy 0.376512 Eh
Thermal correction to Gibbs Free Energy 0.312398 Eh
Sum of electronic and zero-point Energies -601.995886 Eh
Sum of electronic and thermal Energies -601.978670 Eh
Sum of electronic and thermal Enthalpies -601.977725 Eh
Sum of electronic and thermal Free Energies -602.041840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2225 -1.2043 -1.1723 1.6953

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5986 -95.4300 -94.4877 -2.9320 -2.3113 0.4839

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