GENERAL INFO

Title: 000221997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23N
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: -525.092683858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8404 -0.9968 -0.1400 1.3113

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2731 -87.2156 -80.1043 4.2693 -0.5696 0.5860

JOB |

Energies

Energy Value Units
SCF Done: -525.092642379 Eh
Zero-point correction 0.331220 Eh
Thermal correction to Energy 0.344468 Eh
Thermal correction to Enthalpy 0.345412 Eh
Thermal correction to Gibbs Free Energy 0.292141 Eh
Sum of electronic and zero-point Energies -524.761422 Eh
Sum of electronic and thermal Energies -524.748174 Eh
Sum of electronic and thermal Enthalpies -524.747230 Eh
Sum of electronic and thermal Free Energies -524.800501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8275 1.0095 0.1246 1.3113

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2039 -87.1895 -80.1219 -4.2107 0.6031 0.7430

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