GENERAL INFO

Title: 000045010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 1 O 6
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: -1050.79929835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4411 -1.0457 -5.0332 5.1595

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3673 -107.7477 -138.4249 -0.2572 4.8661 1.4602

JOB |

Energies

Energy Value Units
SCF Done: -1050.79926334 Eh
Zero-point correction 0.336569 Eh
Thermal correction to Energy 0.361158 Eh
Thermal correction to Enthalpy 0.362102 Eh
Thermal correction to Gibbs Free Energy 0.279222 Eh
Sum of electronic and zero-point Energies -1050.462694 Eh
Sum of electronic and thermal Energies -1050.438106 Eh
Sum of electronic and thermal Enthalpies -1050.437161 Eh
Sum of electronic and thermal Free Energies -1050.520042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6258 0.0123 5.1215 5.1596

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1559 -109.6747 -137.6350 0.8326 2.5236 -7.0092

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