GENERAL INFO

Title: 000131032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 N 4 O 2
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: -879.303829370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1136 -2.2594 -0.1235 4.6949

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7274 -92.5011 -122.4351 -14.3235 11.1634 -6.2533

JOB |

Energies

Energy Value Units
SCF Done: -879.303679223 Eh
Zero-point correction 0.389618 Eh
Thermal correction to Energy 0.411245 Eh
Thermal correction to Enthalpy 0.412189 Eh
Thermal correction to Gibbs Free Energy 0.335699 Eh
Sum of electronic and zero-point Energies -878.914061 Eh
Sum of electronic and thermal Energies -878.892435 Eh
Sum of electronic and thermal Enthalpies -878.891490 Eh
Sum of electronic and thermal Free Energies -878.967981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2612 -1.9673 0.1133 4.6948

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1200 -92.9997 -122.2143 17.4671 9.8937 3.0098

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