GENERAL INFO

Title: 000244045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N2
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: -613.611514971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2121 0.8897 1.6246 1.8644

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6876 -86.9380 -83.6295 -0.4104 -0.8113 2.3771

JOB |

Energies

Energy Value Units
SCF Done: -613.611525149 Eh
Zero-point correction 0.258069 Eh
Thermal correction to Energy 0.273046 Eh
Thermal correction to Enthalpy 0.273990 Eh
Thermal correction to Gibbs Free Energy 0.215085 Eh
Sum of electronic and zero-point Energies -613.353456 Eh
Sum of electronic and thermal Energies -613.338479 Eh
Sum of electronic and thermal Enthalpies -613.337535 Eh
Sum of electronic and thermal Free Energies -613.396440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2342 0.1090 1.8464 1.8644

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6455 -88.1477 -82.6261 0.0700 1.0603 0.4232

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