GENERAL INFO

Title: 000269119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N4O
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: -951.601903341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1439 -5.3930 -1.3769 5.9647

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0588 -143.8682 -121.5775 -3.4331 -1.6379 -2.0115

JOB |

Energies

Energy Value Units
SCF Done: -951.601861579 Eh
Zero-point correction 0.323594 Eh
Thermal correction to Energy 0.341764 Eh
Thermal correction to Enthalpy 0.342709 Eh
Thermal correction to Gibbs Free Energy 0.274564 Eh
Sum of electronic and zero-point Energies -951.278268 Eh
Sum of electronic and thermal Energies -951.260097 Eh
Sum of electronic and thermal Enthalpies -951.259153 Eh
Sum of electronic and thermal Free Energies -951.327297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0619 -4.9459 -2.6198 5.9646

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6572 -141.7858 -124.1001 -2.8943 -3.0416 -7.3542

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