GENERAL INFO

Title: 000115628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 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: -998.744851984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0228 -0.4911 -0.2915 0.5716

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9956 -121.7483 -137.4539 -1.6103 12.6856 13.3235

JOB |

Energies

Energy Value Units
SCF Done: -998.744863146 Eh
Zero-point correction 0.440268 Eh
Thermal correction to Energy 0.466534 Eh
Thermal correction to Enthalpy 0.467479 Eh
Thermal correction to Gibbs Free Energy 0.380409 Eh
Sum of electronic and zero-point Energies -998.304595 Eh
Sum of electronic and thermal Energies -998.278329 Eh
Sum of electronic and thermal Enthalpies -998.277385 Eh
Sum of electronic and thermal Free Energies -998.364454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0487 0.4942 -0.2829 0.5715

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4136 -121.3584 -138.4251 -0.6836 -11.4183 -13.7956

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