GENERAL INFO

Title: 000212339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H26N2O4
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: -996.335918491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3164 2.8342 1.4624 3.4502

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7983 -133.7965 -131.1678 -0.1828 -5.7683 -7.6696

JOB |

Energies

Energy Value Units
SCF Done: -996.335990410 Eh
Zero-point correction 0.398957 Eh
Thermal correction to Energy 0.421831 Eh
Thermal correction to Enthalpy 0.422775 Eh
Thermal correction to Gibbs Free Energy 0.344800 Eh
Sum of electronic and zero-point Energies -995.937034 Eh
Sum of electronic and thermal Energies -995.914160 Eh
Sum of electronic and thermal Enthalpies -995.913216 Eh
Sum of electronic and thermal Free Energies -995.991191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2534 -0.9848 -3.0593 3.4497

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6964 -124.7724 -139.1176 -3.4560 5.0460 -0.8495

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