GENERAL INFO

Title: 000234373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17N
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: -407.234009169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8047 -0.9592 -0.8979 1.5408

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6472 -62.1413 -63.6300 -0.3385 -0.3819 0.8174

JOB |

Energies

Energy Value Units
SCF Done: -407.233995234 Eh
Zero-point correction 0.237386 Eh
Thermal correction to Energy 0.250443 Eh
Thermal correction to Enthalpy 0.251387 Eh
Thermal correction to Gibbs Free Energy 0.198653 Eh
Sum of electronic and zero-point Energies -406.996609 Eh
Sum of electronic and thermal Energies -406.983552 Eh
Sum of electronic and thermal Enthalpies -406.982608 Eh
Sum of electronic and thermal Free Energies -407.035342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3375 0.1965 0.7385 1.5404

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9028 -62.8803 -63.8915 0.2511 -0.5184 0.0425

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