GENERAL INFO

Title: 000213219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H26N2O4
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: -1110.50787884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6909 5.8772 -1.5095 6.2991

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2684 -137.1651 -142.1202 8.5419 -7.4971 3.1114

JOB |

Energies

Energy Value Units
SCF Done: -1110.50788821 Eh
Zero-point correction 0.414829 Eh
Thermal correction to Energy 0.441070 Eh
Thermal correction to Enthalpy 0.442014 Eh
Thermal correction to Gibbs Free Energy 0.353854 Eh
Sum of electronic and zero-point Energies -1110.093059 Eh
Sum of electronic and thermal Energies -1110.066819 Eh
Sum of electronic and thermal Enthalpies -1110.065875 Eh
Sum of electronic and thermal Free Energies -1110.154034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8740 4.4899 4.3300 6.2986

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5690 -135.7495 -151.6014 -2.9324 -4.1694 -2.6593

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