GENERAL INFO

Title: 000143643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -555.974113823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1287 -0.0001 -0.0548 4.1291

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2497 -71.9086 -89.0065 0.0001 -0.1155 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -555.974113785 Eh
Zero-point correction 0.200597 Eh
Thermal correction to Energy 0.211372 Eh
Thermal correction to Enthalpy 0.212316 Eh
Thermal correction to Gibbs Free Energy 0.164094 Eh
Sum of electronic and zero-point Energies -555.773517 Eh
Sum of electronic and thermal Energies -555.762742 Eh
Sum of electronic and thermal Enthalpies -555.761798 Eh
Sum of electronic and thermal Free Energies -555.810020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1287 0.0001 0.0598 4.1291

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0148 -71.9086 -89.0059 0.0001 0.1607 -0.0001

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