GENERAL INFO

Title: 000248698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11N3
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: -741.399501498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1495 -3.7226 0.6153 3.7760

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7976 -101.8435 -105.7433 23.3366 -6.1583 -5.0316

JOB |

Energies

Energy Value Units
SCF Done: -741.399496994 Eh
Zero-point correction 0.220430 Eh
Thermal correction to Energy 0.234299 Eh
Thermal correction to Enthalpy 0.235243 Eh
Thermal correction to Gibbs Free Energy 0.177919 Eh
Sum of electronic and zero-point Energies -741.179067 Eh
Sum of electronic and thermal Energies -741.165198 Eh
Sum of electronic and thermal Enthalpies -741.164254 Eh
Sum of electronic and thermal Free Energies -741.221578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0481 3.7563 0.3813 3.7759

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2192 -102.2594 -108.0557 -25.4410 -0.1101 -3.7136

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