GENERAL INFO

Title: 000000557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19211
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: -439.869435011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9178 1.3280 1.5582 2.2437

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7857 -54.9063 -56.6472 -2.3460 -0.9190 -3.8012

JOB |

Energies

Energy Value Units
SCF Done: -439.869450453 Eh
Zero-point correction 0.166840 Eh
Thermal correction to Energy 0.175411 Eh
Thermal correction to Enthalpy 0.176355 Eh
Thermal correction to Gibbs Free Energy 0.132880 Eh
Sum of electronic and zero-point Energies -439.702610 Eh
Sum of electronic and thermal Energies -439.694040 Eh
Sum of electronic and thermal Enthalpies -439.693095 Eh
Sum of electronic and thermal Free Energies -439.736570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8972 -1.2793 -1.6102 2.2437

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7801 -54.6488 -57.0408 2.2762 0.9190 -3.8136

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