GENERAL INFO

Title: 000236796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N2
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: -612.450798553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0023 0.9118 0.9976 5.1816

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3852 -77.0743 -93.1071 0.4270 -3.3129 2.0826

JOB |

Energies

Energy Value Units
SCF Done: -612.450799368 Eh
Zero-point correction 0.239170 Eh
Thermal correction to Energy 0.251908 Eh
Thermal correction to Enthalpy 0.252852 Eh
Thermal correction to Gibbs Free Energy 0.198289 Eh
Sum of electronic and zero-point Energies -612.211629 Eh
Sum of electronic and thermal Energies -612.198892 Eh
Sum of electronic and thermal Enthalpies -612.197948 Eh
Sum of electronic and thermal Free Energies -612.252510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0354 -0.8176 0.9099 5.1818

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1773 -77.0920 -93.2414 0.4589 3.1255 -1.9232

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