GENERAL INFO

Title: 000252519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18N4
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: -609.974003586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0047 8.8450 0.0322 8.8451

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3720 -98.8296 -84.8622 0.0438 -8.1479 -0.0599

JOB |

Energies

Energy Value Units
SCF Done: -609.974006489 Eh
Zero-point correction 0.268962 Eh
Thermal correction to Energy 0.286478 Eh
Thermal correction to Enthalpy 0.287422 Eh
Thermal correction to Gibbs Free Energy 0.222983 Eh
Sum of electronic and zero-point Energies -609.705044 Eh
Sum of electronic and thermal Energies -609.687528 Eh
Sum of electronic and thermal Enthalpies -609.686584 Eh
Sum of electronic and thermal Free Energies -609.751024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0061 -8.8449 0.0084 8.8449

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5472 -100.7445 -85.6860 -0.0076 7.9264 0.0063

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