GENERAL INFO

Title: 000264311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N2
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: -537.531976747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3993 -0.5972 -0.7145 2.5737

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2644 -75.3255 -78.6944 -0.7622 -3.2153 4.2702

JOB |

Energies

Energy Value Units
SCF Done: -537.532032179 Eh
Zero-point correction 0.251089 Eh
Thermal correction to Energy 0.263003 Eh
Thermal correction to Enthalpy 0.263947 Eh
Thermal correction to Gibbs Free Energy 0.212495 Eh
Sum of electronic and zero-point Energies -537.280943 Eh
Sum of electronic and thermal Energies -537.269029 Eh
Sum of electronic and thermal Enthalpies -537.268085 Eh
Sum of electronic and thermal Free Energies -537.319538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4810 0.5081 0.4577 2.5735

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3280 -72.9351 -80.5709 1.5651 2.7249 3.0456

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