GENERAL INFO

Title: 000138454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72107
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: -439.868250376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1298 -2.1432 -1.0702 2.3991

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8053 -53.6160 -54.8399 2.6989 0.5185 -1.5140

JOB |

Energies

Energy Value Units
SCF Done: -439.868258878 Eh
Zero-point correction 0.165267 Eh
Thermal correction to Energy 0.176169 Eh
Thermal correction to Enthalpy 0.177113 Eh
Thermal correction to Gibbs Free Energy 0.126878 Eh
Sum of electronic and zero-point Energies -439.702992 Eh
Sum of electronic and thermal Energies -439.692090 Eh
Sum of electronic and thermal Enthalpies -439.691146 Eh
Sum of electronic and thermal Free Energies -439.741381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1322 -2.2682 0.7703 2.3991

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8318 -54.1072 -54.4018 -2.9576 0.2288 1.6160

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