GENERAL INFO

Title: 000160000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 N 3 O 1
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: -631.113951178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1965 4.0684 -0.2329 4.2471

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2541 -87.2446 -87.0541 -7.2690 2.6405 1.7091

JOB |

Energies

Energy Value Units
SCF Done: -631.113947479 Eh
Zero-point correction 0.288438 Eh
Thermal correction to Energy 0.302499 Eh
Thermal correction to Enthalpy 0.303443 Eh
Thermal correction to Gibbs Free Energy 0.247488 Eh
Sum of electronic and zero-point Energies -630.825509 Eh
Sum of electronic and thermal Energies -630.811449 Eh
Sum of electronic and thermal Enthalpies -630.810504 Eh
Sum of electronic and thermal Free Energies -630.866459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1754 4.0733 0.2537 4.2471

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1621 -87.5698 -87.1484 7.3269 2.5268 -1.9329

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