GENERAL INFO

Title: 000224179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131158
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: -689.765085262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2392 2.2901 -0.2295 2.6140

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6685 -88.3399 -105.0327 -4.8948 3.3103 -1.4793

JOB |

Energies

Energy Value Units
SCF Done: -689.765054391 Eh
Zero-point correction 0.272560 Eh
Thermal correction to Energy 0.287213 Eh
Thermal correction to Enthalpy 0.288157 Eh
Thermal correction to Gibbs Free Energy 0.230582 Eh
Sum of electronic and zero-point Energies -689.492494 Eh
Sum of electronic and thermal Energies -689.477842 Eh
Sum of electronic and thermal Enthalpies -689.476898 Eh
Sum of electronic and thermal Free Energies -689.534473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1169 -1.4895 -0.3624 2.6137

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7534 -93.0015 -104.9656 -3.6927 -3.9339 1.0761

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