GENERAL INFO

Title: 000074897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41773
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: -441.787419008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0943 3.0946 -1.3053 3.9580

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5811 -62.0622 -67.5830 12.2585 -3.6033 2.6689

JOB |

Energies

Energy Value Units
SCF Done: -441.787425141 Eh
Zero-point correction 0.181071 Eh
Thermal correction to Energy 0.191407 Eh
Thermal correction to Enthalpy 0.192351 Eh
Thermal correction to Gibbs Free Energy 0.143399 Eh
Sum of electronic and zero-point Energies -441.606354 Eh
Sum of electronic and thermal Energies -441.596018 Eh
Sum of electronic and thermal Enthalpies -441.595074 Eh
Sum of electronic and thermal Free Energies -441.644026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0621 -3.0449 1.4637 3.9581

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2548 -62.2253 -67.9264 -12.1798 4.2213 2.5903

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