GENERAL INFO

Title: 000252441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11N
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: -403.718866151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9950 -0.9084 -0.2336 5.0823

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5766 -55.3895 -59.0912 -1.9844 -0.5624 -1.3707

JOB |

Energies

Energy Value Units
SCF Done: -403.718874288 Eh
Zero-point correction 0.177453 Eh
Thermal correction to Energy 0.185771 Eh
Thermal correction to Enthalpy 0.186715 Eh
Thermal correction to Gibbs Free Energy 0.144277 Eh
Sum of electronic and zero-point Energies -403.541421 Eh
Sum of electronic and thermal Energies -403.533104 Eh
Sum of electronic and thermal Enthalpies -403.532159 Eh
Sum of electronic and thermal Free Energies -403.574597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0147 0.8002 0.2036 5.0822

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9893 -55.2807 -59.0800 1.5565 0.4683 -1.3378

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