GENERAL INFO

Title: 000226839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143676
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: -499.476310449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1291 -1.0022 1.2410 3.5122

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4914 -70.1207 -77.6161 1.3089 -3.6537 0.1768

JOB |

Energies

Energy Value Units
SCF Done: -499.476264657 Eh
Zero-point correction 0.241486 Eh
Thermal correction to Energy 0.254492 Eh
Thermal correction to Enthalpy 0.255437 Eh
Thermal correction to Gibbs Free Energy 0.201835 Eh
Sum of electronic and zero-point Energies -499.234779 Eh
Sum of electronic and thermal Energies -499.221772 Eh
Sum of electronic and thermal Enthalpies -499.220828 Eh
Sum of electronic and thermal Free Energies -499.274429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1495 -1.1908 -1.0001 3.5125

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7388 -70.4833 -77.4359 -1.5826 -2.9093 -1.5664

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