GENERAL INFO

Title: 000222462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129890
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: -403.728822014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8980 1.7321 -0.1588 2.5744

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6281 -56.4208 -63.9699 2.9148 -1.7276 -0.9604

JOB |

Energies

Energy Value Units
SCF Done: -403.728791396 Eh
Zero-point correction 0.174421 Eh
Thermal correction to Energy 0.184176 Eh
Thermal correction to Enthalpy 0.185121 Eh
Thermal correction to Gibbs Free Energy 0.138464 Eh
Sum of electronic and zero-point Energies -403.554370 Eh
Sum of electronic and thermal Energies -403.544615 Eh
Sum of electronic and thermal Enthalpies -403.543671 Eh
Sum of electronic and thermal Free Energies -403.590327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8946 1.7428 -0.0273 2.5744

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9698 -56.2611 -64.0590 -3.1825 -1.5587 0.1968

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