GENERAL INFO

Title: 000263658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167534
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: -407.260771595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9421 -0.6193 0.9849 1.4970

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4271 -66.1442 -60.8501 -2.9657 0.8291 2.6074

JOB |

Energies

Energy Value Units
SCF Done: -407.260746831 Eh
Zero-point correction 0.240024 Eh
Thermal correction to Energy 0.252299 Eh
Thermal correction to Enthalpy 0.253243 Eh
Thermal correction to Gibbs Free Energy 0.201759 Eh
Sum of electronic and zero-point Energies -407.020723 Eh
Sum of electronic and thermal Energies -407.008448 Eh
Sum of electronic and thermal Enthalpies -407.007504 Eh
Sum of electronic and thermal Free Energies -407.058988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8885 -0.6949 0.9846 1.4972

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2253 -66.5903 -60.6527 -2.8048 0.6774 2.4847

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