GENERAL INFO

Title: 000109127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 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: -558.363723719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6548 -1.3859 0.0316 2.9949

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3349 -74.6727 -88.0225 -4.8608 -0.0015 -0.0152

JOB |

Energies

Energy Value Units
SCF Done: -558.363727184 Eh
Zero-point correction 0.243752 Eh
Thermal correction to Energy 0.256248 Eh
Thermal correction to Enthalpy 0.257192 Eh
Thermal correction to Gibbs Free Energy 0.206033 Eh
Sum of electronic and zero-point Energies -558.119975 Eh
Sum of electronic and thermal Energies -558.107480 Eh
Sum of electronic and thermal Enthalpies -558.106535 Eh
Sum of electronic and thermal Free Energies -558.157694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6938 -1.3093 -0.0002 2.9951

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3967 -74.5710 -88.0220 -4.9416 0.0000 0.0011

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