GENERAL INFO

Title: 000149020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 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: -1026.64121681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2693 2.6155 -1.1102 2.8541

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7850 -112.7445 -142.8278 -0.4291 5.0372 9.1004

JOB |

Energies

Energy Value Units
SCF Done: -1026.64125521 Eh
Zero-point correction 0.324403 Eh
Thermal correction to Energy 0.344722 Eh
Thermal correction to Enthalpy 0.345666 Eh
Thermal correction to Gibbs Free Energy 0.275319 Eh
Sum of electronic and zero-point Energies -1026.316852 Eh
Sum of electronic and thermal Energies -1026.296533 Eh
Sum of electronic and thermal Enthalpies -1026.295589 Eh
Sum of electronic and thermal Free Energies -1026.365936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1289 -2.3106 -1.6703 2.8540

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6912 -112.2041 -145.4285 4.8852 -4.7275 -1.0131

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