GENERAL INFO

Title: 000049268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29862
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: -841.507332620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0209 0.7076 -0.2231 1.2620

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7967 -107.2496 -113.9557 1.3568 -0.4443 -5.1636

JOB |

Energies

Energy Value Units
SCF Done: -841.507352895 Eh
Zero-point correction 0.315710 Eh
Thermal correction to Energy 0.335025 Eh
Thermal correction to Enthalpy 0.335969 Eh
Thermal correction to Gibbs Free Energy 0.268787 Eh
Sum of electronic and zero-point Energies -841.191643 Eh
Sum of electronic and thermal Energies -841.172328 Eh
Sum of electronic and thermal Enthalpies -841.171384 Eh
Sum of electronic and thermal Free Energies -841.238566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0762 0.6566 -0.0582 1.2621

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0383 -105.6834 -115.3797 0.3620 0.2300 -3.9520

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