GENERAL INFO

Title: 000026141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17158
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: -861.272551631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2588 0.4046 -2.1083 2.1624

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4172 -90.7292 -111.5157 3.3624 5.9524 -5.7835

JOB |

Energies

Energy Value Units
SCF Done: -861.272697435 Eh
Zero-point correction 0.305071 Eh
Thermal correction to Energy 0.323565 Eh
Thermal correction to Enthalpy 0.324509 Eh
Thermal correction to Gibbs Free Energy 0.256460 Eh
Sum of electronic and zero-point Energies -860.967626 Eh
Sum of electronic and thermal Energies -860.949132 Eh
Sum of electronic and thermal Enthalpies -860.948188 Eh
Sum of electronic and thermal Free Energies -861.016237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2053 0.3207 2.1287 2.1624

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3311 -91.6988 -110.8864 -4.7356 5.0204 6.7513

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