GENERAL INFO

Title: 000048441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -841.522359920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2020 1.0797 -0.1819 2.4592

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3022 -112.7024 -112.6345 -0.9031 -5.7459 0.0673

JOB |

Energies

Energy Value Units
SCF Done: -841.522312925 Eh
Zero-point correction 0.314509 Eh
Thermal correction to Energy 0.334555 Eh
Thermal correction to Enthalpy 0.335499 Eh
Thermal correction to Gibbs Free Energy 0.265470 Eh
Sum of electronic and zero-point Energies -841.207804 Eh
Sum of electronic and thermal Energies -841.187758 Eh
Sum of electronic and thermal Enthalpies -841.186814 Eh
Sum of electronic and thermal Free Energies -841.256843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9620 -1.4739 0.1618 2.4593

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7517 -112.3466 -112.6852 1.6063 5.6501 1.1412

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