GENERAL INFO

Title: 000066013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39732
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: -326.405951313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0160 -0.0955 2.7493 4.0821

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8457 -44.0632 -47.9735 -0.9337 6.6721 -0.4557

JOB |

Energies

Energy Value Units
SCF Done: -326.405952554 Eh
Zero-point correction 0.142049 Eh
Thermal correction to Energy 0.149367 Eh
Thermal correction to Enthalpy 0.150312 Eh
Thermal correction to Gibbs Free Energy 0.110446 Eh
Sum of electronic and zero-point Energies -326.263904 Eh
Sum of electronic and thermal Energies -326.256585 Eh
Sum of electronic and thermal Enthalpies -326.255641 Eh
Sum of electronic and thermal Free Energies -326.295506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9499 0.3159 2.8041 4.0823

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9926 -44.0236 -48.5094 -1.4682 -7.1049 0.1376

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