GENERAL INFO

Title: 000139362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -536.311505934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2812 -0.0019 -0.0043 7.2812

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4104 -70.5784 -78.1302 -0.0027 0.0081 -2.6053

JOB |

Energies

Energy Value Units
SCF Done: -536.311461154 Eh
Zero-point correction 0.222469 Eh
Thermal correction to Energy 0.236508 Eh
Thermal correction to Enthalpy 0.237453 Eh
Thermal correction to Gibbs Free Energy 0.182462 Eh
Sum of electronic and zero-point Energies -536.088992 Eh
Sum of electronic and thermal Energies -536.074953 Eh
Sum of electronic and thermal Enthalpies -536.074009 Eh
Sum of electronic and thermal Free Energies -536.128999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2820 0.0024 -0.0041 7.2820

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4681 -69.8006 -78.9099 0.0078 -0.0057 0.5426

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