GENERAL INFO

Title: 000077935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -288.368922570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7287 -0.0022 2.0179 4.2397

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5131 -41.3111 -41.7459 0.0025 -3.5901 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -288.368916002 Eh
Zero-point correction 0.136796 Eh
Thermal correction to Energy 0.143714 Eh
Thermal correction to Enthalpy 0.144658 Eh
Thermal correction to Gibbs Free Energy 0.104612 Eh
Sum of electronic and zero-point Energies -288.232120 Eh
Sum of electronic and thermal Energies -288.225202 Eh
Sum of electronic and thermal Enthalpies -288.224258 Eh
Sum of electronic and thermal Free Energies -288.264304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6863 0.0022 2.0944 4.2397

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3381 -41.3111 -41.9019 0.0026 4.0693 0.0004

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