GENERAL INFO

Title: 000011526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7142
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: -326.446545246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2785 2.1489 -0.1331 2.5040

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1804 -47.5930 -50.3624 -3.0840 0.1738 -0.1514

JOB |

Energies

Energy Value Units
SCF Done: -326.446540822 Eh
Zero-point correction 0.140758 Eh
Thermal correction to Energy 0.147926 Eh
Thermal correction to Enthalpy 0.148870 Eh
Thermal correction to Gibbs Free Energy 0.109082 Eh
Sum of electronic and zero-point Energies -326.305783 Eh
Sum of electronic and thermal Energies -326.298615 Eh
Sum of electronic and thermal Enthalpies -326.297671 Eh
Sum of electronic and thermal Free Energies -326.337459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2540 2.1674 0.0047 2.5040

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1271 -47.7245 -50.3707 -3.0498 -0.0045 -0.0024

Report data Creative Commons License
This HTML file Creative Commons License