GENERAL INFO

Title: 000289664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20N4
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: -801.506856972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 3.1694 0.0039 3.1694

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8468 -107.9090 -112.4050 -0.0029 9.0441 0.0085

JOB |

Energies

Energy Value Units
SCF Done: -801.506875314 Eh
Zero-point correction 0.325003 Eh
Thermal correction to Energy 0.344447 Eh
Thermal correction to Enthalpy 0.345391 Eh
Thermal correction to Gibbs Free Energy 0.274647 Eh
Sum of electronic and zero-point Energies -801.181872 Eh
Sum of electronic and thermal Energies -801.162428 Eh
Sum of electronic and thermal Enthalpies -801.161484 Eh
Sum of electronic and thermal Free Energies -801.232229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -3.1694 0.0014 3.1694

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4061 -108.1943 -111.8449 -0.0040 -9.6440 0.0000

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