GENERAL INFO

Title: 000244148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2
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: -611.269649255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3933 3.6754 -0.1201 8.2573

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0635 -76.5754 -90.7004 -9.8521 0.3534 -0.3430

JOB |

Energies

Energy Value Units
SCF Done: -611.269657611 Eh
Zero-point correction 0.217921 Eh
Thermal correction to Energy 0.229847 Eh
Thermal correction to Enthalpy 0.230791 Eh
Thermal correction to Gibbs Free Energy 0.179967 Eh
Sum of electronic and zero-point Energies -611.051736 Eh
Sum of electronic and thermal Energies -611.039811 Eh
Sum of electronic and thermal Enthalpies -611.038866 Eh
Sum of electronic and thermal Free Energies -611.089690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3035 3.8509 -0.0911 8.2571

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0763 -77.0071 -90.7024 -11.1539 0.2939 -0.2843

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