GENERAL INFO

Title: 000007515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -326.442613741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2840 0.5660 0.0326 2.3533

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7915 -41.8639 -53.5332 1.2655 0.4059 -0.4245

JOB |

Energies

Energy Value Units
SCF Done: -326.442628325 Eh
Zero-point correction 0.142588 Eh
Thermal correction to Energy 0.150099 Eh
Thermal correction to Enthalpy 0.151043 Eh
Thermal correction to Gibbs Free Energy 0.110984 Eh
Sum of electronic and zero-point Energies -326.300040 Eh
Sum of electronic and thermal Energies -326.292530 Eh
Sum of electronic and thermal Enthalpies -326.291586 Eh
Sum of electronic and thermal Free Energies -326.331645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2724 -0.6119 0.0035 2.3534

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3768 -41.7989 -53.5622 1.2310 -0.0036 -0.0036

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