GENERAL INFO

Title: 000006162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3837
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: -517.227179247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6980 3.5191 0.9703 3.7166

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2311 -68.1416 -64.3406 1.0804 -1.7830 0.9672

JOB |

Energies

Energy Value Units
SCF Done: -517.227181455 Eh
Zero-point correction 0.201675 Eh
Thermal correction to Energy 0.212977 Eh
Thermal correction to Enthalpy 0.213921 Eh
Thermal correction to Gibbs Free Energy 0.164586 Eh
Sum of electronic and zero-point Energies -517.025507 Eh
Sum of electronic and thermal Energies -517.014204 Eh
Sum of electronic and thermal Enthalpies -517.013260 Eh
Sum of electronic and thermal Free Energies -517.062596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6892 -3.4774 -1.1164 3.7167

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1378 -68.6479 -64.3454 -1.0906 2.1310 0.8452

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