GENERAL INFO

Title: 000259361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9N
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: -326.431662211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5148 -0.8254 -0.0624 2.6475

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5088 -43.3835 -50.6077 -0.2190 -0.1563 -0.0027

JOB |

Energies

Energy Value Units
SCF Done: -326.431662977 Eh
Zero-point correction 0.144148 Eh
Thermal correction to Energy 0.149909 Eh
Thermal correction to Enthalpy 0.150854 Eh
Thermal correction to Gibbs Free Energy 0.114313 Eh
Sum of electronic and zero-point Energies -326.287515 Eh
Sum of electronic and thermal Energies -326.281754 Eh
Sum of electronic and thermal Enthalpies -326.280809 Eh
Sum of electronic and thermal Free Energies -326.317350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5174 -0.8199 0.0003 2.6475

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8849 -43.4086 -50.6117 -0.1221 -0.0002 -0.0005

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