GENERAL INFO

Title: 000157018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95253
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: -439.859435991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1528 1.3067 -0.0231 1.7427

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9947 -58.3165 -55.6500 2.7849 -4.0783 -0.2772

JOB |

Energies

Energy Value Units
SCF Done: -439.859451491 Eh
Zero-point correction 0.164973 Eh
Thermal correction to Energy 0.175649 Eh
Thermal correction to Enthalpy 0.176593 Eh
Thermal correction to Gibbs Free Energy 0.127513 Eh
Sum of electronic and zero-point Energies -439.694479 Eh
Sum of electronic and thermal Energies -439.683802 Eh
Sum of electronic and thermal Enthalpies -439.682858 Eh
Sum of electronic and thermal Free Energies -439.731938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0996 1.3492 0.0890 1.7428

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9500 -58.5497 -55.5419 2.6726 -4.0076 -0.4211

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