GENERAL INFO

Title: 000069524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -442.240051364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1087 -0.1594 -1.4622 1.4749

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3867 -50.5856 -58.7121 -1.7390 2.1055 -3.2975

JOB |

Energies

Energy Value Units
SCF Done: -442.240020573 Eh
Zero-point correction 0.210467 Eh
Thermal correction to Energy 0.222526 Eh
Thermal correction to Enthalpy 0.223471 Eh
Thermal correction to Gibbs Free Energy 0.171947 Eh
Sum of electronic and zero-point Energies -442.029553 Eh
Sum of electronic and thermal Energies -442.017494 Eh
Sum of electronic and thermal Enthalpies -442.016550 Eh
Sum of electronic and thermal Free Energies -442.068074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0166 0.2699 -1.4500 1.4750

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7564 -50.5786 -58.2564 -1.0377 -1.3233 4.0644

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