GENERAL INFO

Title: 000076618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -403.726460329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2784 -1.7409 0.0350 2.1601

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0790 -50.2582 -64.1875 -0.0910 2.5467 -0.5937

JOB |

Energies

Energy Value Units
SCF Done: -403.726473741 Eh
Zero-point correction 0.176492 Eh
Thermal correction to Energy 0.185566 Eh
Thermal correction to Enthalpy 0.186510 Eh
Thermal correction to Gibbs Free Energy 0.142661 Eh
Sum of electronic and zero-point Energies -403.549982 Eh
Sum of electronic and thermal Energies -403.540908 Eh
Sum of electronic and thermal Enthalpies -403.539964 Eh
Sum of electronic and thermal Free Energies -403.583813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2035 1.7904 0.1062 2.1599

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2342 -50.4092 -64.2294 -0.1046 -2.5144 0.3527

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