GENERAL INFO

Title: 000296647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11N
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: -403.725820903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0260 -0.4777 -1.3652 1.7733

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4192 -55.4057 -59.9789 -0.9296 -1.8254 -1.6385

JOB |

Energies

Energy Value Units
SCF Done: -403.725825728 Eh
Zero-point correction 0.174580 Eh
Thermal correction to Energy 0.184226 Eh
Thermal correction to Enthalpy 0.185170 Eh
Thermal correction to Gibbs Free Energy 0.138851 Eh
Sum of electronic and zero-point Energies -403.551246 Eh
Sum of electronic and thermal Energies -403.541600 Eh
Sum of electronic and thermal Enthalpies -403.540656 Eh
Sum of electronic and thermal Free Energies -403.586974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1461 -1.3527 0.0279 1.7732

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1994 -59.9030 -54.8661 -1.4632 0.0052 0.1447

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