GENERAL INFO

Title: 000038451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 N 1 O 5
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: -1051.85932453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3120 0.9681 0.2697 2.5209

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8849 -117.9897 -128.8675 1.3149 6.0083 -7.1689

JOB |

Energies

Energy Value Units
SCF Done: -1051.85930066 Eh
Zero-point correction 0.344321 Eh
Thermal correction to Energy 0.367622 Eh
Thermal correction to Enthalpy 0.368566 Eh
Thermal correction to Gibbs Free Energy 0.289011 Eh
Sum of electronic and zero-point Energies -1051.514979 Eh
Sum of electronic and thermal Energies -1051.491679 Eh
Sum of electronic and thermal Enthalpies -1051.490735 Eh
Sum of electronic and thermal Free Energies -1051.570290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2424 1.1270 -0.2373 2.5209

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3887 -118.1339 -128.8018 -2.6383 5.3000 7.3982

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