GENERAL INFO

Title: 000137808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 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: -287.157669300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8529 0.1907 -0.1571 4.8592

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6832 -37.9613 -41.4210 -0.0147 -0.0228 0.1305

JOB |

Energies

Energy Value Units
SCF Done: -287.157667902 Eh
Zero-point correction 0.113392 Eh
Thermal correction to Energy 0.119805 Eh
Thermal correction to Enthalpy 0.120749 Eh
Thermal correction to Gibbs Free Energy 0.082975 Eh
Sum of electronic and zero-point Energies -287.044276 Eh
Sum of electronic and thermal Energies -287.037863 Eh
Sum of electronic and thermal Enthalpies -287.036919 Eh
Sum of electronic and thermal Free Energies -287.074693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8535 -0.1336 0.1926 4.8591

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0799 -37.9545 -41.4219 -0.2818 -0.0890 0.1158

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