GENERAL INFO

Title: 000095611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -405.101914512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3170 2.2618 -0.5713 2.3543

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4899 -58.2453 -56.4970 -5.8420 -1.5165 0.2177

JOB |

Energies

Energy Value Units
SCF Done: -405.101906432 Eh
Zero-point correction 0.210904 Eh
Thermal correction to Energy 0.222034 Eh
Thermal correction to Enthalpy 0.222978 Eh
Thermal correction to Gibbs Free Energy 0.173748 Eh
Sum of electronic and zero-point Energies -404.891003 Eh
Sum of electronic and thermal Energies -404.879873 Eh
Sum of electronic and thermal Enthalpies -404.878928 Eh
Sum of electronic and thermal Free Energies -404.928158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5803 -2.2258 0.5033 2.3546

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5905 -56.9481 -56.6521 6.2577 1.4864 -0.1605

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