GENERAL INFO

Title: 000219966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11N
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: -555.990849004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3546 -1.8479 0.3181 1.9083

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1948 -66.1248 -88.7780 -1.6106 -0.3443 -0.1236

JOB |

Energies

Energy Value Units
SCF Done: -555.990846828 Eh
Zero-point correction 0.202075 Eh
Thermal correction to Energy 0.212344 Eh
Thermal correction to Enthalpy 0.213288 Eh
Thermal correction to Gibbs Free Energy 0.166326 Eh
Sum of electronic and zero-point Energies -555.788772 Eh
Sum of electronic and thermal Energies -555.778503 Eh
Sum of electronic and thermal Enthalpies -555.777559 Eh
Sum of electronic and thermal Free Energies -555.824521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3603 1.8465 0.3198 1.9083

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2057 -66.2475 -88.7796 -1.6033 0.3477 0.1233

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