GENERAL INFO

Title: 000203152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120912
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: -1110.52643149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9546 -0.3614 0.5209 1.1459

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4090 -147.1777 -147.2554 -20.3384 -9.7554 -2.2820

JOB |

Energies

Energy Value Units
SCF Done: -1110.52635737 Eh
Zero-point correction 0.417799 Eh
Thermal correction to Energy 0.441375 Eh
Thermal correction to Enthalpy 0.442319 Eh
Thermal correction to Gibbs Free Energy 0.361407 Eh
Sum of electronic and zero-point Energies -1110.108558 Eh
Sum of electronic and thermal Energies -1110.084982 Eh
Sum of electronic and thermal Enthalpies -1110.084038 Eh
Sum of electronic and thermal Free Energies -1110.164950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9384 -0.1946 0.6278 1.1457

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9679 -149.2227 -145.9684 -21.8925 -3.4416 -1.3854

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