GENERAL INFO

Title: 000007053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3129
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: -441.829732287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0124 1.5998 0.0881 2.5724

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1789 -54.5711 -70.6181 -2.0392 -0.1627 0.8337

JOB |

Energies

Energy Value Units
SCF Done: -441.829728306 Eh
Zero-point correction 0.181893 Eh
Thermal correction to Energy 0.191935 Eh
Thermal correction to Enthalpy 0.192879 Eh
Thermal correction to Gibbs Free Energy 0.146510 Eh
Sum of electronic and zero-point Energies -441.647836 Eh
Sum of electronic and thermal Energies -441.637793 Eh
Sum of electronic and thermal Enthalpies -441.636849 Eh
Sum of electronic and thermal Free Energies -441.683218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0054 -1.6111 -0.0038 2.5724

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6255 -54.4866 -70.6614 -1.8709 -0.0010 0.0277

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