GENERAL INFO

Title: 000203360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 2
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -613.097461521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0038 0.0003 -0.3935 0.3935

Quadrupole moment

XX YY ZZ XY XZ YZ
48.0154 -57.2530 -75.2008 0.0171 -0.0008 0.0106

JOB |

Energies

Energy Value Units
SCF Done: -613.097461523 Eh
Zero-point correction 0.266324 Eh
Thermal correction to Energy 0.279461 Eh
Thermal correction to Enthalpy 0.280405 Eh
Thermal correction to Gibbs Free Energy 0.223452 Eh
Sum of electronic and zero-point Energies -612.831138 Eh
Sum of electronic and thermal Energies -612.818001 Eh
Sum of electronic and thermal Enthalpies -612.817057 Eh
Sum of electronic and thermal Free Energies -612.874009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.1077 0.1077

Quadrupole moment

XX YY ZZ XY XZ YZ
48.0154 -57.2530 -75.2157 0.0035 0.0000 0.0009

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