GENERAL INFO

Title: 000155835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 4 O 6
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: -1368.90024331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5810 2.5684 -3.1444 4.1014

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2959 -167.3740 -170.0048 -2.9875 -13.0131 -12.5041

JOB |

Energies

Energy Value Units
SCF Done: -1368.90027446 Eh
Zero-point correction 0.412003 Eh
Thermal correction to Energy 0.440784 Eh
Thermal correction to Enthalpy 0.441728 Eh
Thermal correction to Gibbs Free Energy 0.350376 Eh
Sum of electronic and zero-point Energies -1368.488271 Eh
Sum of electronic and thermal Energies -1368.459491 Eh
Sum of electronic and thermal Enthalpies -1368.458547 Eh
Sum of electronic and thermal Free Energies -1368.549898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6648 2.7542 2.9651 4.1012

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4175 -166.2690 -172.5951 1.5466 -11.9356 11.9834

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