GENERAL INFO

Title: 000271356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172116
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: -1111.63328715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6933 6.1769 -0.6729 6.7720

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5524 -129.3502 -146.4003 0.6956 2.6148 -1.0780

JOB |

Energies

Energy Value Units
SCF Done: -1111.63329824 Eh
Zero-point correction 0.434187 Eh
Thermal correction to Energy 0.462188 Eh
Thermal correction to Enthalpy 0.463133 Eh
Thermal correction to Gibbs Free Energy 0.371358 Eh
Sum of electronic and zero-point Energies -1111.199112 Eh
Sum of electronic and thermal Energies -1111.171110 Eh
Sum of electronic and thermal Enthalpies -1111.170166 Eh
Sum of electronic and thermal Free Energies -1111.261940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7076 6.1998 0.3022 6.7720

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1107 -128.8226 -146.7276 -0.1442 1.2229 -0.7268

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