GENERAL INFO

Title: 000241652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146327
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: -499.449111642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1406 0.5801 1.5836 1.6923

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4375 -77.5597 -72.6547 2.8618 2.5751 -6.7369

JOB |

Energies

Energy Value Units
SCF Done: -499.449076206 Eh
Zero-point correction 0.242189 Eh
Thermal correction to Energy 0.254895 Eh
Thermal correction to Enthalpy 0.255839 Eh
Thermal correction to Gibbs Free Energy 0.203343 Eh
Sum of electronic and zero-point Energies -499.206887 Eh
Sum of electronic and thermal Energies -499.194181 Eh
Sum of electronic and thermal Enthalpies -499.193237 Eh
Sum of electronic and thermal Free Energies -499.245733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2323 -0.6915 1.5273 1.6925

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9927 -79.0439 -71.7404 1.7221 -1.4408 6.4692

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