GENERAL INFO

Title: 000081278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 1 O 1
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: -520.566857516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8977 -4.2205 -0.3280 4.3274

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2995 -80.6089 -72.3115 8.3779 0.6216 -0.2585

JOB |

Energies

Energy Value Units
SCF Done: -520.566848713 Eh
Zero-point correction 0.256740 Eh
Thermal correction to Energy 0.268130 Eh
Thermal correction to Enthalpy 0.269074 Eh
Thermal correction to Gibbs Free Energy 0.218843 Eh
Sum of electronic and zero-point Energies -520.310109 Eh
Sum of electronic and thermal Energies -520.298719 Eh
Sum of electronic and thermal Enthalpies -520.297775 Eh
Sum of electronic and thermal Free Energies -520.348006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7379 -4.2545 -0.2886 4.3276

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7731 -81.6184 -72.3094 8.2240 0.5591 -0.2297

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