GENERAL INFO

Title: 000019851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -440.999881478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7234 0.6349 -0.0074 3.7771

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.8610 -43.8140 -66.2531 1.9802 -0.2356 0.8121

JOB |

Energies

Energy Value Units
SCF Done: -440.999887326 Eh
Zero-point correction 0.174300 Eh
Thermal correction to Energy 0.182998 Eh
Thermal correction to Enthalpy 0.183942 Eh
Thermal correction to Gibbs Free Energy 0.140543 Eh
Sum of electronic and zero-point Energies -440.825587 Eh
Sum of electronic and thermal Energies -440.816889 Eh
Sum of electronic and thermal Enthalpies -440.815945 Eh
Sum of electronic and thermal Free Energies -440.859344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2873 -0.4549 0.0001 3.3186

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.4369 -43.8831 -66.2850 1.3175 0.0004 0.0005

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