GENERAL INFO

Title: 000018216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15647
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: -536.334963641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8365 2.0173 1.6969 2.7656

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5002 -75.5247 -76.4098 -4.6086 -2.9978 -2.8846

JOB |

Energies

Energy Value Units
SCF Done: -536.334883833 Eh
Zero-point correction 0.226740 Eh
Thermal correction to Energy 0.238954 Eh
Thermal correction to Enthalpy 0.239898 Eh
Thermal correction to Gibbs Free Energy 0.186836 Eh
Sum of electronic and zero-point Energies -536.108143 Eh
Sum of electronic and thermal Energies -536.095930 Eh
Sum of electronic and thermal Enthalpies -536.094986 Eh
Sum of electronic and thermal Free Energies -536.148047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9444 -1.7431 -1.9288 2.7659

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8440 -74.3638 -77.0360 3.9333 3.5093 -2.4671

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