GENERAL INFO

Title: 000294873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16N2
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: -499.475186424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0243 -2.3246 -0.0784 2.3261

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4611 -73.8003 -71.7211 0.0657 0.9024 -0.1554

JOB |

Energies

Energy Value Units
SCF Done: -499.475186708 Eh
Zero-point correction 0.241636 Eh
Thermal correction to Energy 0.255428 Eh
Thermal correction to Enthalpy 0.256372 Eh
Thermal correction to Gibbs Free Energy 0.201589 Eh
Sum of electronic and zero-point Energies -499.233551 Eh
Sum of electronic and thermal Energies -499.219759 Eh
Sum of electronic and thermal Enthalpies -499.218815 Eh
Sum of electronic and thermal Free Energies -499.273598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 2.3262 -0.0015 2.3262

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4268 -73.4718 -71.7490 -0.0210 -1.0608 0.0178

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