GENERAL INFO

Title: 000141379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -441.815527606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8456 1.3073 -0.0339 2.2619

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1690 -58.6238 -70.6849 3.2809 -0.0310 -0.3706

JOB |

Energies

Energy Value Units
SCF Done: -441.815549069 Eh
Zero-point correction 0.181820 Eh
Thermal correction to Energy 0.191774 Eh
Thermal correction to Enthalpy 0.192718 Eh
Thermal correction to Gibbs Free Energy 0.146306 Eh
Sum of electronic and zero-point Energies -441.633730 Eh
Sum of electronic and thermal Energies -441.623775 Eh
Sum of electronic and thermal Enthalpies -441.622831 Eh
Sum of electronic and thermal Free Energies -441.669243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9047 -1.2201 0.0013 2.2620

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8848 -58.9888 -70.6967 2.8965 0.0010 0.0010

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