GENERAL INFO

Title: 000036326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -498.281527435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7644 -2.6378 -0.1371 2.7497

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6179 -63.6354 -77.0944 -3.5388 -0.1884 0.1805

JOB |

Energies

Energy Value Units
SCF Done: -498.281524719 Eh
Zero-point correction 0.218213 Eh
Thermal correction to Energy 0.230121 Eh
Thermal correction to Enthalpy 0.231065 Eh
Thermal correction to Gibbs Free Energy 0.180530 Eh
Sum of electronic and zero-point Energies -498.063311 Eh
Sum of electronic and thermal Energies -498.051404 Eh
Sum of electronic and thermal Enthalpies -498.050460 Eh
Sum of electronic and thermal Free Energies -498.100995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7476 2.6452 0.0683 2.7497

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7640 -63.7169 -77.0866 3.3721 -0.1594 -0.0159

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