GENERAL INFO

Title: 000288689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15N3O
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: -895.051888728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6121 -7.4139 -1.4512 11.4560

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4831 -134.4123 -126.3522 6.2669 4.1480 -3.9776

JOB |

Energies

Energy Value Units
SCF Done: -895.051851638 Eh
Zero-point correction 0.278013 Eh
Thermal correction to Energy 0.297493 Eh
Thermal correction to Enthalpy 0.298437 Eh
Thermal correction to Gibbs Free Energy 0.227766 Eh
Sum of electronic and zero-point Energies -894.773839 Eh
Sum of electronic and thermal Energies -894.754359 Eh
Sum of electronic and thermal Enthalpies -894.753414 Eh
Sum of electronic and thermal Free Energies -894.824086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8406 -7.2852 0.1269 11.4563

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7940 -133.6594 -125.0980 8.7227 1.1322 -1.3481

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