GENERAL INFO

Title: 000262222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N
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: -404.902076157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1633 -0.8672 -1.0766 1.8067

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2985 -59.9533 -60.1312 2.8497 3.4378 -1.9484

JOB |

Energies

Energy Value Units
SCF Done: -404.902068008 Eh
Zero-point correction 0.204223 Eh
Thermal correction to Energy 0.210407 Eh
Thermal correction to Enthalpy 0.211352 Eh
Thermal correction to Gibbs Free Energy 0.174085 Eh
Sum of electronic and zero-point Energies -404.697845 Eh
Sum of electronic and thermal Energies -404.691661 Eh
Sum of electronic and thermal Enthalpies -404.690716 Eh
Sum of electronic and thermal Free Energies -404.727983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1254 0.8280 1.1452 1.8065

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0749 -59.8280 -60.5182 -2.6668 -3.6103 -2.0448

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