GENERAL INFO

Title: 000026110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17178
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: -520.487693798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2521 -0.3452 0.0360 1.2993

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3953 -74.1107 -73.6136 1.1863 -0.2613 0.4360

JOB |

Energies

Energy Value Units
SCF Done: -520.487715960 Eh
Zero-point correction 0.251497 Eh
Thermal correction to Energy 0.263891 Eh
Thermal correction to Enthalpy 0.264835 Eh
Thermal correction to Gibbs Free Energy 0.214781 Eh
Sum of electronic and zero-point Energies -520.236219 Eh
Sum of electronic and thermal Energies -520.223825 Eh
Sum of electronic and thermal Enthalpies -520.222881 Eh
Sum of electronic and thermal Free Energies -520.272935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2568 -0.3224 0.0707 1.2995

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4035 -74.1026 -73.6344 1.1494 -0.3317 0.4401

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