GENERAL INFO

Title: 000115587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89956
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: -841.549216495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6790 0.2593 -0.0360 1.6993

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8318 -104.9401 -117.6267 -0.1135 -0.0221 -2.7127

JOB |

Energies

Energy Value Units
SCF Done: -841.549209131 Eh
Zero-point correction 0.317727 Eh
Thermal correction to Energy 0.336181 Eh
Thermal correction to Enthalpy 0.337125 Eh
Thermal correction to Gibbs Free Energy 0.271646 Eh
Sum of electronic and zero-point Energies -841.231483 Eh
Sum of electronic and thermal Energies -841.213028 Eh
Sum of electronic and thermal Enthalpies -841.212084 Eh
Sum of electronic and thermal Free Energies -841.277563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6448 -0.1166 0.4125 1.6998

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9481 -117.8644 -104.8617 0.2669 -1.4475 -2.0653

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