GENERAL INFO

Title: 000091281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 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: -517.221827972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0701 -0.0125 0.4573 3.1040

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5991 -82.7246 -63.8299 0.1669 -0.7191 0.2387

JOB |

Energies

Energy Value Units
SCF Done: -517.221827351 Eh
Zero-point correction 0.200058 Eh
Thermal correction to Energy 0.211626 Eh
Thermal correction to Enthalpy 0.212570 Eh
Thermal correction to Gibbs Free Energy 0.163258 Eh
Sum of electronic and zero-point Energies -517.021769 Eh
Sum of electronic and thermal Energies -517.010201 Eh
Sum of electronic and thermal Enthalpies -517.009257 Eh
Sum of electronic and thermal Free Energies -517.058570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0752 -0.0261 -0.4218 3.1041

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8079 -82.7265 -63.8216 -0.2228 -0.7667 -0.0276

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