GENERAL INFO

Title: 000059417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -745.184396047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0646 4.0198 3.0331 5.4425

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2128 -111.3677 -99.7676 -0.8008 0.1455 -2.1493

JOB |

Energies

Energy Value Units
SCF Done: -745.184357409 Eh
Zero-point correction 0.299471 Eh
Thermal correction to Energy 0.317075 Eh
Thermal correction to Enthalpy 0.318019 Eh
Thermal correction to Gibbs Free Energy 0.252100 Eh
Sum of electronic and zero-point Energies -744.884886 Eh
Sum of electronic and thermal Energies -744.867283 Eh
Sum of electronic and thermal Enthalpies -744.866339 Eh
Sum of electronic and thermal Free Energies -744.932257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0190 4.3000 2.6561 5.4426

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3071 -101.6105 -108.3743 -1.0029 -0.9063 -5.4147

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