GENERAL INFO

Title: 000243740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2
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: -689.759955096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5237 -3.1445 -0.8832 3.3079

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0284 -93.4900 -98.7091 2.5587 0.4560 4.8377

JOB |

Energies

Energy Value Units
SCF Done: -689.759947466 Eh
Zero-point correction 0.271509 Eh
Thermal correction to Energy 0.286946 Eh
Thermal correction to Enthalpy 0.287890 Eh
Thermal correction to Gibbs Free Energy 0.226460 Eh
Sum of electronic and zero-point Energies -689.488438 Eh
Sum of electronic and thermal Energies -689.473002 Eh
Sum of electronic and thermal Enthalpies -689.472058 Eh
Sum of electronic and thermal Free Energies -689.533487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5378 3.2499 -0.2979 3.3075

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9685 -92.4666 -100.2777 2.5899 -0.1421 -3.6146

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