GENERAL INFO

Title: 000276346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177618
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: -403.554582176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1741 0.5948 -0.0046 1.3162

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0061 -56.7611 -56.9226 2.1747 -0.0097 -0.0038

JOB |

Energies

Energy Value Units
SCF Done: -403.554563315 Eh
Zero-point correction 0.174899 Eh
Thermal correction to Energy 0.182671 Eh
Thermal correction to Enthalpy 0.183615 Eh
Thermal correction to Gibbs Free Energy 0.142560 Eh
Sum of electronic and zero-point Energies -403.379664 Eh
Sum of electronic and thermal Energies -403.371893 Eh
Sum of electronic and thermal Enthalpies -403.370949 Eh
Sum of electronic and thermal Free Energies -403.412003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1613 -0.6193 -0.0007 1.3161

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7307 -56.8706 -56.9226 -2.3727 -0.0040 -0.0005

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