GENERAL INFO

Title: 000123880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 4 O 3
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: -1028.18686583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5914 0.3922 -5.7511 5.9801

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0547 -114.8170 -136.1135 -15.0690 0.9616 0.7989

JOB |

Energies

Energy Value Units
SCF Done: -1028.18685202 Eh
Zero-point correction 0.360308 Eh
Thermal correction to Energy 0.384207 Eh
Thermal correction to Enthalpy 0.385151 Eh
Thermal correction to Gibbs Free Energy 0.301354 Eh
Sum of electronic and zero-point Energies -1027.826544 Eh
Sum of electronic and thermal Energies -1027.802645 Eh
Sum of electronic and thermal Enthalpies -1027.801701 Eh
Sum of electronic and thermal Free Energies -1027.885498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6517 0.4451 -5.7302 5.9801

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4199 -114.0163 -136.4243 -15.7495 1.9568 1.2304

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