GENERAL INFO

Title: 000097134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 4 O 2
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: -915.018117676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0948 2.3176 -1.1667 4.8477

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4277 -118.9265 -125.3202 -0.6556 0.9483 -3.5607

JOB |

Energies

Energy Value Units
SCF Done: -915.018142311 Eh
Zero-point correction 0.351767 Eh
Thermal correction to Energy 0.373161 Eh
Thermal correction to Enthalpy 0.374105 Eh
Thermal correction to Gibbs Free Energy 0.298470 Eh
Sum of electronic and zero-point Energies -914.666375 Eh
Sum of electronic and thermal Energies -914.644982 Eh
Sum of electronic and thermal Enthalpies -914.644037 Eh
Sum of electronic and thermal Free Energies -914.719673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0934 2.5658 -0.4016 4.8477

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6633 -118.1385 -125.8556 1.2392 0.5319 -3.2801

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