GENERAL INFO

Title: 000097923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -439.900216057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1747 -0.1944 0.5434 2.2500

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5212 -53.9858 -61.9705 1.4659 -12.8726 4.1147

JOB |

Energies

Energy Value Units
SCF Done: -439.900235043 Eh
Zero-point correction 0.164241 Eh
Thermal correction to Energy 0.174475 Eh
Thermal correction to Enthalpy 0.175420 Eh
Thermal correction to Gibbs Free Energy 0.128287 Eh
Sum of electronic and zero-point Energies -439.735994 Eh
Sum of electronic and thermal Energies -439.725760 Eh
Sum of electronic and thermal Enthalpies -439.724815 Eh
Sum of electronic and thermal Free Energies -439.771948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1898 -0.2755 0.4366 2.2498

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0246 -60.1529 -54.1874 12.6574 -5.7042 2.7393

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