GENERAL INFO

Title: 000294523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15N
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: -444.172623368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6693 -3.1662 -0.9045 4.9301

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9450 -70.6685 -67.4811 10.0587 1.4114 -1.0288

JOB |

Energies

Energy Value Units
SCF Done: -444.172526411 Eh
Zero-point correction 0.225903 Eh
Thermal correction to Energy 0.237518 Eh
Thermal correction to Enthalpy 0.238462 Eh
Thermal correction to Gibbs Free Energy 0.186811 Eh
Sum of electronic and zero-point Energies -443.946623 Eh
Sum of electronic and thermal Energies -443.935008 Eh
Sum of electronic and thermal Enthalpies -443.934064 Eh
Sum of electronic and thermal Free Energies -443.985716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2546 -3.6333 -0.7155 4.9300

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8879 -74.1782 -67.3116 10.7207 0.8820 -0.6849

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