GENERAL INFO

Title: 000136646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -364.736579783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0567 3.7765 0.0258 3.9217

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4921 -48.4951 -51.1249 11.6305 1.7091 1.0185

JOB |

Energies

Energy Value Units
SCF Done: -364.736586606 Eh
Zero-point correction 0.161576 Eh
Thermal correction to Energy 0.171201 Eh
Thermal correction to Enthalpy 0.172145 Eh
Thermal correction to Gibbs Free Energy 0.126372 Eh
Sum of electronic and zero-point Energies -364.575011 Eh
Sum of electronic and thermal Energies -364.565386 Eh
Sum of electronic and thermal Enthalpies -364.564441 Eh
Sum of electronic and thermal Free Energies -364.610215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9945 -3.7872 -0.2193 3.9217

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2790 -49.2765 -51.0449 -11.8086 -2.3137 0.9670

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