GENERAL INFO

Title: 000011565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7114
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: -326.444601483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.2110 0.0003 3.2110

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8598 -51.4937 -50.3195 0.0001 -0.1784 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -326.444602421 Eh
Zero-point correction 0.141036 Eh
Thermal correction to Energy 0.149032 Eh
Thermal correction to Enthalpy 0.149976 Eh
Thermal correction to Gibbs Free Energy 0.107898 Eh
Sum of electronic and zero-point Energies -326.303567 Eh
Sum of electronic and thermal Energies -326.295570 Eh
Sum of electronic and thermal Enthalpies -326.294626 Eh
Sum of electronic and thermal Free Energies -326.336705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.2110 0.0003 3.2110

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8567 -51.9644 -50.3225 0.0000 0.0000 -0.0002

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