GENERAL INFO

Title: 000197418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -477.903235971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8415 -4.3415 -0.2273 4.7214

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8479 -62.3486 -56.7266 -4.6321 6.8630 0.3377

JOB |

Energies

Energy Value Units
SCF Done: -477.903212296 Eh
Zero-point correction 0.173908 Eh
Thermal correction to Energy 0.183363 Eh
Thermal correction to Enthalpy 0.184307 Eh
Thermal correction to Gibbs Free Energy 0.138769 Eh
Sum of electronic and zero-point Energies -477.729305 Eh
Sum of electronic and thermal Energies -477.719850 Eh
Sum of electronic and thermal Enthalpies -477.718905 Eh
Sum of electronic and thermal Free Energies -477.764443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6007 4.2571 -1.2671 4.7213

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3754 -62.5937 -57.2423 -7.0965 -5.3501 1.0755

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