GENERAL INFO

Title: 000040751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27829
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: -442.233946570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0056 -0.9708 -0.8032 1.2600

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7442 -55.9970 -52.1866 0.0583 9.5971 -1.9488

JOB |

Energies

Energy Value Units
SCF Done: -442.233953060 Eh
Zero-point correction 0.210031 Eh
Thermal correction to Energy 0.221935 Eh
Thermal correction to Enthalpy 0.222879 Eh
Thermal correction to Gibbs Free Energy 0.172488 Eh
Sum of electronic and zero-point Energies -442.023922 Eh
Sum of electronic and thermal Energies -442.012018 Eh
Sum of electronic and thermal Enthalpies -442.011074 Eh
Sum of electronic and thermal Free Energies -442.061465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0119 1.0070 -0.7572 1.2599

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0020 -56.2126 -51.7834 0.3772 -9.2752 1.7211

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