GENERAL INFO

Title: 000016077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -594.533054044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3264 -3.0023 0.9400 3.9128

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0051 -82.6841 -74.8900 6.2247 0.8467 0.5156

JOB |

Energies

Energy Value Units
SCF Done: -594.533019503 Eh
Zero-point correction 0.235824 Eh
Thermal correction to Energy 0.248275 Eh
Thermal correction to Enthalpy 0.249219 Eh
Thermal correction to Gibbs Free Energy 0.198809 Eh
Sum of electronic and zero-point Energies -594.297195 Eh
Sum of electronic and thermal Energies -594.284745 Eh
Sum of electronic and thermal Enthalpies -594.283801 Eh
Sum of electronic and thermal Free Energies -594.334211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6148 -2.7553 0.9389 3.9129

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0079 -84.1820 -74.8646 6.5751 0.9086 0.4306

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