GENERAL INFO

Title: 000083959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1 O 4
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: -861.334853233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6722 -1.0733 -1.8664 2.7262

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8987 -100.4417 -102.5522 6.7051 -6.7772 -4.7250

JOB |

Energies

Energy Value Units
SCF Done: -861.334941158 Eh
Zero-point correction 0.303054 Eh
Thermal correction to Energy 0.322687 Eh
Thermal correction to Enthalpy 0.323631 Eh
Thermal correction to Gibbs Free Energy 0.253724 Eh
Sum of electronic and zero-point Energies -861.031887 Eh
Sum of electronic and thermal Energies -861.012254 Eh
Sum of electronic and thermal Enthalpies -861.011310 Eh
Sum of electronic and thermal Free Energies -861.081218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9818 0.2262 -1.8587 2.7264

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5395 -105.5748 -103.1007 7.9905 7.4832 2.5457

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