GENERAL INFO

Title: 000187950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118199
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: -499.454798720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2144 0.7071 -0.0133 0.7390

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7224 -70.7556 -75.6026 -4.8788 -3.4344 1.9619

JOB |

Energies

Energy Value Units
SCF Done: -499.454817609 Eh
Zero-point correction 0.242965 Eh
Thermal correction to Energy 0.255899 Eh
Thermal correction to Enthalpy 0.256844 Eh
Thermal correction to Gibbs Free Energy 0.203368 Eh
Sum of electronic and zero-point Energies -499.211853 Eh
Sum of electronic and thermal Energies -499.198918 Eh
Sum of electronic and thermal Enthalpies -499.197974 Eh
Sum of electronic and thermal Free Energies -499.251450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1948 0.7083 0.0772 0.7386

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6668 -70.8692 -75.7712 5.2389 -3.1808 -1.5479

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