GENERAL INFO

Title: 000005385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2744
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: -365.872391398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7122 -1.4162 -2.2646 2.7642

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5268 -47.6250 -51.6233 -3.6108 1.1124 0.1445

JOB |

Energies

Energy Value Units
SCF Done: -365.872374043 Eh
Zero-point correction 0.181066 Eh
Thermal correction to Energy 0.191484 Eh
Thermal correction to Enthalpy 0.192428 Eh
Thermal correction to Gibbs Free Energy 0.145581 Eh
Sum of electronic and zero-point Energies -365.691308 Eh
Sum of electronic and thermal Energies -365.680890 Eh
Sum of electronic and thermal Enthalpies -365.679946 Eh
Sum of electronic and thermal Free Energies -365.726793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7134 1.4640 2.2336 2.7643

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0030 -47.9117 -52.1307 3.6608 -0.9165 0.3394

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