GENERAL INFO

Title: 000172818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 2 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: -993.954182517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4199 -2.0665 -1.2260 5.0308

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4078 -104.7714 -122.5789 -1.4980 11.8850 10.3925

JOB |

Energies

Energy Value Units
SCF Done: -993.954197524 Eh
Zero-point correction 0.352665 Eh
Thermal correction to Energy 0.376051 Eh
Thermal correction to Enthalpy 0.376995 Eh
Thermal correction to Gibbs Free Energy 0.296935 Eh
Sum of electronic and zero-point Energies -993.601532 Eh
Sum of electronic and thermal Energies -993.578147 Eh
Sum of electronic and thermal Enthalpies -993.577203 Eh
Sum of electronic and thermal Free Energies -993.657262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2694 -2.3142 1.3123 5.0305

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3538 -106.3198 -120.7121 -0.1167 12.8594 -10.4732

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