GENERAL INFO

Title: 000101985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82346
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: -498.258433598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1502 -2.0960 0.3938 3.0285

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8240 -65.0370 -77.2888 2.0784 0.4156 -2.1463

JOB |

Energies

Energy Value Units
SCF Done: -498.258431430 Eh
Zero-point correction 0.218567 Eh
Thermal correction to Energy 0.230903 Eh
Thermal correction to Enthalpy 0.231847 Eh
Thermal correction to Gibbs Free Energy 0.179490 Eh
Sum of electronic and zero-point Energies -498.039864 Eh
Sum of electronic and thermal Energies -498.027529 Eh
Sum of electronic and thermal Enthalpies -498.026584 Eh
Sum of electronic and thermal Free Energies -498.078941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1317 2.1454 0.1574 3.0285

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6003 -64.7579 -77.5216 1.7109 -1.0287 1.0019

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