GENERAL INFO

Title: 000097129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 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: -741.431757990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5095 1.5955 1.1303 4.0175

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2086 -95.1641 -106.9269 6.0135 -11.8309 -4.2982

JOB |

Energies

Energy Value Units
SCF Done: -741.431735146 Eh
Zero-point correction 0.220703 Eh
Thermal correction to Energy 0.234401 Eh
Thermal correction to Enthalpy 0.235345 Eh
Thermal correction to Gibbs Free Energy 0.178474 Eh
Sum of electronic and zero-point Energies -741.211032 Eh
Sum of electronic and thermal Energies -741.197334 Eh
Sum of electronic and thermal Enthalpies -741.196390 Eh
Sum of electronic and thermal Free Energies -741.253261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4762 1.0839 -1.6976 4.0175

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8978 -93.7661 -108.7345 -9.9173 -8.5773 -0.9315

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