GENERAL INFO

Title: 000154053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -822.075183689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1666 0.6599 -0.3231 0.7534

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2205 -99.2856 -99.1749 2.6159 0.2665 -10.4305

JOB |

Energies

Energy Value Units
SCF Done: -822.075110917 Eh
Zero-point correction 0.277251 Eh
Thermal correction to Energy 0.294037 Eh
Thermal correction to Enthalpy 0.294982 Eh
Thermal correction to Gibbs Free Energy 0.231665 Eh
Sum of electronic and zero-point Energies -821.797859 Eh
Sum of electronic and thermal Energies -821.781073 Eh
Sum of electronic and thermal Enthalpies -821.780129 Eh
Sum of electronic and thermal Free Energies -821.843446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1597 -0.6936 -0.2471 0.7534

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3001 -96.9207 -101.5388 2.3224 -0.6852 10.1960

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