GENERAL INFO

Title: 000292235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H11N3
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: -855.625994232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4663 1.5307 -2.7168 3.9758

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8650 -113.0917 -127.0641 -8.7305 16.0514 8.8320

JOB |

Energies

Energy Value Units
SCF Done: -855.625973839 Eh
Zero-point correction 0.239157 Eh
Thermal correction to Energy 0.254485 Eh
Thermal correction to Enthalpy 0.255429 Eh
Thermal correction to Gibbs Free Energy 0.196143 Eh
Sum of electronic and zero-point Energies -855.386817 Eh
Sum of electronic and thermal Energies -855.371489 Eh
Sum of electronic and thermal Enthalpies -855.370545 Eh
Sum of electronic and thermal Free Energies -855.429830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4567 1.3322 -2.8281 3.9760

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6546 -111.9777 -128.4448 -7.5198 16.5844 7.8577

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