GENERAL INFO

Title: 000007242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4594
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: -326.456499180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0488 -0.9318 -0.0078 2.2508

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1518 -40.2610 -53.5623 -1.8608 -0.0210 0.0158

JOB |

Energies

Energy Value Units
SCF Done: -326.456493756 Eh
Zero-point correction 0.142197 Eh
Thermal correction to Energy 0.149816 Eh
Thermal correction to Enthalpy 0.150760 Eh
Thermal correction to Gibbs Free Energy 0.110988 Eh
Sum of electronic and zero-point Energies -326.314297 Eh
Sum of electronic and thermal Energies -326.306677 Eh
Sum of electronic and thermal Enthalpies -326.305733 Eh
Sum of electronic and thermal Free Energies -326.345506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0163 1.0004 0.0078 2.2508

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6740 -40.1453 -53.5622 1.7522 0.0196 0.0164

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