GENERAL INFO

Title: 000125323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 N 1 O 2
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -597.400952453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4332 0.4563 1.0619 6.5362

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7054 -94.5795 -91.4129 -5.7269 6.2911 -0.3429

JOB |

Energies

Energy Value Units
SCF Done: -597.400957858 Eh
Zero-point correction 0.282827 Eh
Thermal correction to Energy 0.298032 Eh
Thermal correction to Enthalpy 0.298976 Eh
Thermal correction to Gibbs Free Energy 0.242622 Eh
Sum of electronic and zero-point Energies -597.118131 Eh
Sum of electronic and thermal Energies -597.102926 Eh
Sum of electronic and thermal Enthalpies -597.101982 Eh
Sum of electronic and thermal Free Energies -597.158336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7742 -0.3455 1.4914 6.9451

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3783 -96.4256 -93.0418 -7.6442 8.3106 1.5339

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