GENERAL INFO

Title: 000264216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11N
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: -327.593351073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8316 3.7951 0.9749 4.0056

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9887 -55.9368 -49.5153 -5.6621 -2.4846 -1.4099

JOB |

Energies

Energy Value Units
SCF Done: -327.593337970 Eh
Zero-point correction 0.160065 Eh
Thermal correction to Energy 0.169814 Eh
Thermal correction to Enthalpy 0.170758 Eh
Thermal correction to Gibbs Free Energy 0.125681 Eh
Sum of electronic and zero-point Energies -327.433273 Eh
Sum of electronic and thermal Energies -327.423524 Eh
Sum of electronic and thermal Enthalpies -327.422580 Eh
Sum of electronic and thermal Free Energies -327.467657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1945 -3.8212 -0.1357 4.0058

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8254 -55.6260 -49.3598 6.3176 1.0804 0.1371

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