GENERAL INFO

Title: 000213067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125044
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: -993.982307677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8233 -2.3549 0.6051 4.5309

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5379 -118.1380 -125.7106 -5.9443 -1.6171 -7.6827

JOB |

Energies

Energy Value Units
SCF Done: -993.982253752 Eh
Zero-point correction 0.355003 Eh
Thermal correction to Energy 0.377086 Eh
Thermal correction to Enthalpy 0.378031 Eh
Thermal correction to Gibbs Free Energy 0.302965 Eh
Sum of electronic and zero-point Energies -993.627250 Eh
Sum of electronic and thermal Energies -993.605167 Eh
Sum of electronic and thermal Enthalpies -993.604223 Eh
Sum of electronic and thermal Free Energies -993.679289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1415 2.9278 -1.4444 4.5307

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8788 -123.3027 -122.4367 5.2578 -0.3229 -8.0890

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