GENERAL INFO

Title: 000168760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -480.333053099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3414 -0.1316 0.9615 1.0288

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1959 -64.3747 -61.9791 1.8005 -1.5241 4.0898

JOB |

Energies

Energy Value Units
SCF Done: -480.333064126 Eh
Zero-point correction 0.215727 Eh
Thermal correction to Energy 0.228485 Eh
Thermal correction to Enthalpy 0.229429 Eh
Thermal correction to Gibbs Free Energy 0.176146 Eh
Sum of electronic and zero-point Energies -480.117338 Eh
Sum of electronic and thermal Energies -480.104579 Eh
Sum of electronic and thermal Enthalpies -480.103635 Eh
Sum of electronic and thermal Free Energies -480.156918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4235 0.1344 -0.9278 1.0288

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8914 -64.4219 -62.2297 -1.4432 1.2833 4.2081

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