GENERAL INFO

Title: 000051176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 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: -1110.42570983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1481 -1.0132 -1.4710 1.7923

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7967 -129.3011 -151.5847 -2.1498 11.6292 -6.5547

JOB |

Energies

Energy Value Units
SCF Done: -1110.42556999 Eh
Zero-point correction 0.417050 Eh
Thermal correction to Energy 0.441321 Eh
Thermal correction to Enthalpy 0.442265 Eh
Thermal correction to Gibbs Free Energy 0.361328 Eh
Sum of electronic and zero-point Energies -1110.008520 Eh
Sum of electronic and thermal Energies -1109.984249 Eh
Sum of electronic and thermal Enthalpies -1109.983305 Eh
Sum of electronic and thermal Free Energies -1110.064242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1452 0.4659 -1.7246 1.7923

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4071 -128.7818 -153.5703 -4.8680 -9.0758 -2.8489

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