GENERAL INFO

Title: 000258777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19N
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: -446.547456790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3233 -0.0300 -0.4702 0.5714

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3841 -69.6176 -70.1442 -1.6288 -2.0531 -0.2481

JOB |

Energies

Energy Value Units
SCF Done: -446.547391515 Eh
Zero-point correction 0.270202 Eh
Thermal correction to Energy 0.282775 Eh
Thermal correction to Enthalpy 0.283719 Eh
Thermal correction to Gibbs Free Energy 0.231303 Eh
Sum of electronic and zero-point Energies -446.277190 Eh
Sum of electronic and thermal Energies -446.264616 Eh
Sum of electronic and thermal Enthalpies -446.263672 Eh
Sum of electronic and thermal Free Energies -446.316089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3267 0.0407 0.4667 0.5711

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2567 -69.6593 -70.2236 1.1172 -2.3000 0.2309

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