GENERAL INFO

Title: 000229915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22N2O4
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: -993.910854347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3435 7.4541 1.7497 7.7737

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1040 -137.2894 -127.2086 31.0126 8.5097 -3.3585

JOB |

Energies

Energy Value Units
SCF Done: -993.910725563 Eh
Zero-point correction 0.348542 Eh
Thermal correction to Energy 0.372524 Eh
Thermal correction to Enthalpy 0.373469 Eh
Thermal correction to Gibbs Free Energy 0.290187 Eh
Sum of electronic and zero-point Energies -993.562184 Eh
Sum of electronic and thermal Energies -993.538201 Eh
Sum of electronic and thermal Enthalpies -993.537257 Eh
Sum of electronic and thermal Free Energies -993.620538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2511 -6.4195 -3.7608 7.7730

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2197 -126.8087 -123.0124 -27.4648 -17.7392 2.3751

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