GENERAL INFO

Title: 000112989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 N 4 O 1
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: -950.309679176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7308 1.0221 2.2725 10.0448

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5181 -131.2414 -116.2568 -2.7333 -9.5432 8.0264

JOB |

Energies

Energy Value Units
SCF Done: -950.309700750 Eh
Zero-point correction 0.296532 Eh
Thermal correction to Energy 0.315555 Eh
Thermal correction to Enthalpy 0.316500 Eh
Thermal correction to Gibbs Free Energy 0.247628 Eh
Sum of electronic and zero-point Energies -950.013169 Eh
Sum of electronic and thermal Energies -949.994145 Eh
Sum of electronic and thermal Enthalpies -949.993201 Eh
Sum of electronic and thermal Free Energies -950.062073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7129 2.5626 -0.0018 10.0453

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0013 -112.5442 -134.7414 -9.3920 0.1151 0.1065

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