GENERAL INFO

Title: 000019591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15433
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: -556.012256663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1190 1.3464 -0.0002 1.3517

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0678 -65.3303 -88.8803 -1.5592 -0.0001 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -556.012261112 Eh
Zero-point correction 0.201466 Eh
Thermal correction to Energy 0.212003 Eh
Thermal correction to Enthalpy 0.212947 Eh
Thermal correction to Gibbs Free Energy 0.165805 Eh
Sum of electronic and zero-point Energies -555.810795 Eh
Sum of electronic and thermal Energies -555.800258 Eh
Sum of electronic and thermal Enthalpies -555.799314 Eh
Sum of electronic and thermal Free Energies -555.846456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1396 -1.3445 0.0002 1.3517

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0121 -65.2766 -88.8801 1.7410 0.0002 0.0011

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