GENERAL INFO

Title: 000070965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46634
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: -441.829382913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9590 1.3107 -0.0377 2.3574

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0537 -56.9064 -70.7014 3.2571 -0.0516 -0.4836

JOB |

Energies

Energy Value Units
SCF Done: -441.829385059 Eh
Zero-point correction 0.181850 Eh
Thermal correction to Energy 0.191830 Eh
Thermal correction to Enthalpy 0.192775 Eh
Thermal correction to Gibbs Free Energy 0.146597 Eh
Sum of electronic and zero-point Energies -441.647535 Eh
Sum of electronic and thermal Energies -441.637555 Eh
Sum of electronic and thermal Enthalpies -441.636611 Eh
Sum of electronic and thermal Free Energies -441.682788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9840 1.2731 0.0008 2.3573

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0054 -57.0016 -70.7188 3.1654 -0.0031 -0.0022

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