GENERAL INFO

Title: 000271659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H28N2O4
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: -1111.72918364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0036 -2.0967 -0.4859 3.6951

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6063 -137.6263 -144.3331 -0.8745 -4.2996 0.9250

JOB |

Energies

Energy Value Units
SCF Done: -1111.72917673 Eh
Zero-point correction 0.438943 Eh
Thermal correction to Energy 0.464651 Eh
Thermal correction to Enthalpy 0.465595 Eh
Thermal correction to Gibbs Free Energy 0.381130 Eh
Sum of electronic and zero-point Energies -1111.290234 Eh
Sum of electronic and thermal Energies -1111.264526 Eh
Sum of electronic and thermal Enthalpies -1111.263582 Eh
Sum of electronic and thermal Free Energies -1111.348047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4629 -2.7358 0.3331 3.6961

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8239 -137.5791 -143.9072 -0.9984 -5.3539 0.3878

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