GENERAL INFO

Title: 000048160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 2 O 3
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: -764.234467579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0805 -0.4824 0.6358 2.2284

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6749 -104.6635 -103.4312 1.1618 -3.7073 -1.7620

JOB |

Energies

Energy Value Units
SCF Done: -764.234416255 Eh
Zero-point correction 0.282715 Eh
Thermal correction to Energy 0.300220 Eh
Thermal correction to Enthalpy 0.301164 Eh
Thermal correction to Gibbs Free Energy 0.236589 Eh
Sum of electronic and zero-point Energies -763.951702 Eh
Sum of electronic and thermal Energies -763.934197 Eh
Sum of electronic and thermal Enthalpies -763.933252 Eh
Sum of electronic and thermal Free Energies -763.997827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0524 0.4175 -0.7612 2.2285

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4592 -105.3875 -102.6413 -0.3855 3.6556 -1.4390

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