GENERAL INFO

Title: 000143956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77550
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: -326.362557946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8034 0.0002 0.0004 5.8034

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0329 -47.3578 -47.3585 0.0010 -0.0008 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -326.362579988 Eh
Zero-point correction 0.137394 Eh
Thermal correction to Energy 0.146839 Eh
Thermal correction to Enthalpy 0.147783 Eh
Thermal correction to Gibbs Free Energy 0.103451 Eh
Sum of electronic and zero-point Energies -326.225186 Eh
Sum of electronic and thermal Energies -326.215741 Eh
Sum of electronic and thermal Enthalpies -326.214797 Eh
Sum of electronic and thermal Free Energies -326.259129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8033 0.0003 -0.0001 5.8033

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0080 -47.3571 -47.3590 -0.0012 -0.0019 0.0000

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