GENERAL INFO

Title: 000192306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -992.684801978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9204 6.5177 0.2168 7.1454

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5642 -116.1374 -125.5748 19.7030 -5.8856 -5.7852

JOB |

Energies

Energy Value Units
SCF Done: -992.684875714 Eh
Zero-point correction 0.330578 Eh
Thermal correction to Energy 0.352476 Eh
Thermal correction to Enthalpy 0.353420 Eh
Thermal correction to Gibbs Free Energy 0.276220 Eh
Sum of electronic and zero-point Energies -992.354298 Eh
Sum of electronic and thermal Energies -992.332400 Eh
Sum of electronic and thermal Enthalpies -992.331455 Eh
Sum of electronic and thermal Free Energies -992.408656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5424 -6.6616 0.4632 7.1453

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2500 -117.9350 -126.0273 19.1932 5.3975 4.8719

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