GENERAL INFO

Title: 000086873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57291
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: -365.902411463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4599 -0.7741 1.7980 3.1437

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1115 -53.3730 -45.0755 -0.2406 -4.8479 1.4949

JOB |

Energies

Energy Value Units
SCF Done: -365.902412592 Eh
Zero-point correction 0.186702 Eh
Thermal correction to Energy 0.195705 Eh
Thermal correction to Enthalpy 0.196649 Eh
Thermal correction to Gibbs Free Energy 0.152168 Eh
Sum of electronic and zero-point Energies -365.715711 Eh
Sum of electronic and thermal Energies -365.706707 Eh
Sum of electronic and thermal Enthalpies -365.705763 Eh
Sum of electronic and thermal Free Energies -365.750244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4469 0.7580 -1.8224 3.1437

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8324 -53.3797 -45.2491 0.3051 4.9662 1.5146

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