GENERAL INFO

Title: 000238309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145639
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: -499.447991665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2758 2.2222 1.9958 3.7551

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8108 -71.3673 -77.3287 -8.1355 -0.4609 -1.8101

JOB |

Energies

Energy Value Units
SCF Done: -499.447967601 Eh
Zero-point correction 0.241608 Eh
Thermal correction to Energy 0.254398 Eh
Thermal correction to Enthalpy 0.255342 Eh
Thermal correction to Gibbs Free Energy 0.200042 Eh
Sum of electronic and zero-point Energies -499.206360 Eh
Sum of electronic and thermal Energies -499.193570 Eh
Sum of electronic and thermal Enthalpies -499.192626 Eh
Sum of electronic and thermal Free Energies -499.247925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3187 2.0264 2.1488 3.7550

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2149 -70.8516 -77.6338 -8.4889 -1.5871 -1.4312

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