GENERAL INFO

Title: 000083811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -499.457664457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3114 -1.9984 -0.4320 2.4290

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9967 -73.8844 -72.4846 5.5265 2.6831 0.4016

JOB |

Energies

Energy Value Units
SCF Done: -499.457658672 Eh
Zero-point correction 0.243110 Eh
Thermal correction to Energy 0.256021 Eh
Thermal correction to Enthalpy 0.256965 Eh
Thermal correction to Gibbs Free Energy 0.201918 Eh
Sum of electronic and zero-point Energies -499.214549 Eh
Sum of electronic and thermal Energies -499.201638 Eh
Sum of electronic and thermal Enthalpies -499.200694 Eh
Sum of electronic and thermal Free Energies -499.255740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2342 -1.7328 -1.1726 2.4292

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0970 -72.5505 -73.5331 -5.6063 -2.1145 -0.5461

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