GENERAL INFO

Title: 000015761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -402.534026340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5245 -0.4488 -3.1798 4.0848

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1232 -59.5305 -59.4031 -1.5841 -10.6784 -3.3886

JOB |

Energies

Energy Value Units
SCF Done: -402.534028358 Eh
Zero-point correction 0.152439 Eh
Thermal correction to Energy 0.161603 Eh
Thermal correction to Enthalpy 0.162547 Eh
Thermal correction to Gibbs Free Energy 0.117251 Eh
Sum of electronic and zero-point Energies -402.381589 Eh
Sum of electronic and thermal Energies -402.372426 Eh
Sum of electronic and thermal Enthalpies -402.371481 Eh
Sum of electronic and thermal Free Energies -402.416777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6268 3.0031 0.8755 4.0848

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5456 -57.4583 -60.6032 -9.4256 -2.9940 -5.0335

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