GENERAL INFO

Title: 000071143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 5 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: -892.614350534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5662 -1.5076 2.0479 2.6053

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6155 -114.7582 -114.5766 1.6775 -4.3121 1.3712

JOB |

Energies

Energy Value Units
SCF Done: -892.614362618 Eh
Zero-point correction 0.317965 Eh
Thermal correction to Energy 0.337239 Eh
Thermal correction to Enthalpy 0.338183 Eh
Thermal correction to Gibbs Free Energy 0.268293 Eh
Sum of electronic and zero-point Energies -892.296398 Eh
Sum of electronic and thermal Energies -892.277124 Eh
Sum of electronic and thermal Enthalpies -892.276179 Eh
Sum of electronic and thermal Free Energies -892.346069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5361 1.4463 -2.1000 2.6056

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3970 -113.9324 -115.6924 3.5582 -2.8937 1.1806

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