GENERAL INFO

Title: 000118951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 2 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: -1069.06928471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8411 3.9643 -0.2839 7.9118

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4258 -106.7888 -127.6811 -3.4145 9.0178 5.4553

JOB |

Energies

Energy Value Units
SCF Done: -1069.06922013 Eh
Zero-point correction 0.356692 Eh
Thermal correction to Energy 0.379392 Eh
Thermal correction to Enthalpy 0.380336 Eh
Thermal correction to Gibbs Free Energy 0.302577 Eh
Sum of electronic and zero-point Energies -1068.712528 Eh
Sum of electronic and thermal Energies -1068.689828 Eh
Sum of electronic and thermal Enthalpies -1068.688884 Eh
Sum of electronic and thermal Free Energies -1068.766643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8311 -3.9341 0.6793 7.9122

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0935 -106.0911 -130.2207 0.2946 -8.9869 1.1389

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