GENERAL INFO

Title: 000041421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -613.611627111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7434 2.6644 1.0022 2.9421

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9218 -77.8533 -93.4259 -3.0329 -2.5340 1.3133

JOB |

Energies

Energy Value Units
SCF Done: -613.611618741 Eh
Zero-point correction 0.261180 Eh
Thermal correction to Energy 0.274876 Eh
Thermal correction to Enthalpy 0.275820 Eh
Thermal correction to Gibbs Free Energy 0.218707 Eh
Sum of electronic and zero-point Energies -613.350439 Eh
Sum of electronic and thermal Energies -613.336743 Eh
Sum of electronic and thermal Enthalpies -613.335798 Eh
Sum of electronic and thermal Free Energies -613.392911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8401 -2.5573 -1.1878 2.9422

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3704 -78.4756 -93.2511 3.3500 2.8662 2.2515

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