GENERAL INFO

Title: 000016620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 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: -327.647726449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5898 1.8051 0.0203 1.8992

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3433 -43.1516 -52.4982 1.0729 -0.2880 0.1899

JOB |

Energies

Energy Value Units
SCF Done: -327.647724009 Eh
Zero-point correction 0.162669 Eh
Thermal correction to Energy 0.172015 Eh
Thermal correction to Enthalpy 0.172959 Eh
Thermal correction to Gibbs Free Energy 0.127944 Eh
Sum of electronic and zero-point Energies -327.485055 Eh
Sum of electronic and thermal Energies -327.475709 Eh
Sum of electronic and thermal Enthalpies -327.474765 Eh
Sum of electronic and thermal Free Energies -327.519780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6039 1.8006 0.0029 1.8992

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2932 -43.2764 -52.5140 -1.0888 0.0020 -0.0003

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