GENERAL INFO

Title: 000076401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -441.794743951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7511 -3.0464 0.0068 4.1048

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7810 -67.4623 -66.9686 -13.0815 1.5331 -2.8546

JOB |

Energies

Energy Value Units
SCF Done: -441.794721494 Eh
Zero-point correction 0.179023 Eh
Thermal correction to Energy 0.190107 Eh
Thermal correction to Enthalpy 0.191052 Eh
Thermal correction to Gibbs Free Energy 0.141173 Eh
Sum of electronic and zero-point Energies -441.615699 Eh
Sum of electronic and thermal Energies -441.604614 Eh
Sum of electronic and thermal Enthalpies -441.603670 Eh
Sum of electronic and thermal Free Energies -441.653549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2388 -2.5212 0.0217 4.1045

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8423 -61.5186 -67.6840 -12.2520 0.0981 0.0305

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