GENERAL INFO

Title: 000243848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21N3O
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: -860.566178888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2223 4.6336 0.8771 6.3299

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4182 -115.7320 -123.4063 -4.8076 -1.9077 -6.9111

JOB |

Energies

Energy Value Units
SCF Done: -860.566191848 Eh
Zero-point correction 0.336392 Eh
Thermal correction to Energy 0.357308 Eh
Thermal correction to Enthalpy 0.358252 Eh
Thermal correction to Gibbs Free Energy 0.282955 Eh
Sum of electronic and zero-point Energies -860.229800 Eh
Sum of electronic and thermal Energies -860.208884 Eh
Sum of electronic and thermal Enthalpies -860.207940 Eh
Sum of electronic and thermal Free Energies -860.283237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2521 4.3421 1.7686 6.3295

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2128 -113.8070 -125.2116 -5.3773 -2.5371 -4.2905

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