GENERAL INFO

Title: 000007525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -365.892925373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9001 -0.3856 -0.0542 1.9396

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3909 -45.3171 -51.5641 -1.3597 2.4259 -0.1399

JOB |

Energies

Energy Value Units
SCF Done: -365.892936838 Eh
Zero-point correction 0.186593 Eh
Thermal correction to Energy 0.194931 Eh
Thermal correction to Enthalpy 0.195876 Eh
Thermal correction to Gibbs Free Energy 0.153934 Eh
Sum of electronic and zero-point Energies -365.706344 Eh
Sum of electronic and thermal Energies -365.698005 Eh
Sum of electronic and thermal Enthalpies -365.697061 Eh
Sum of electronic and thermal Free Energies -365.739002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8964 -0.4036 -0.0505 1.9395

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5004 -45.3327 -51.5803 -1.4602 2.4150 -0.0841

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