GENERAL INFO

Title: 000147408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 N 3
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: -819.988559036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5191 1.2541 -0.2435 3.7438

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4055 -110.8980 -109.7736 -4.1155 -4.8329 -7.8770

JOB |

Energies

Energy Value Units
SCF Done: -819.988544990 Eh
Zero-point correction 0.279494 Eh
Thermal correction to Energy 0.295510 Eh
Thermal correction to Enthalpy 0.296455 Eh
Thermal correction to Gibbs Free Energy 0.233689 Eh
Sum of electronic and zero-point Energies -819.709051 Eh
Sum of electronic and thermal Energies -819.693035 Eh
Sum of electronic and thermal Enthalpies -819.692090 Eh
Sum of electronic and thermal Free Energies -819.754856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5873 -0.9187 0.5495 3.7436

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3324 -113.2484 -106.5641 4.3977 4.1488 -6.6523

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