GENERAL INFO

Title: 000076548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48714
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: -499.501035934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4537 -57.5155 -78.9726 0.0093 -0.0031 -2.5913

JOB |

Energies

Energy Value Units
SCF Done: -499.501010043 Eh
Zero-point correction 0.239473 Eh
Thermal correction to Energy 0.254322 Eh
Thermal correction to Enthalpy 0.255267 Eh
Thermal correction to Gibbs Free Energy 0.199438 Eh
Sum of electronic and zero-point Energies -499.261537 Eh
Sum of electronic and thermal Energies -499.246688 Eh
Sum of electronic and thermal Enthalpies -499.245744 Eh
Sum of electronic and thermal Free Energies -499.301572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3062 -66.4532 -79.1830 0.0697 -1.4627 -0.0120

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