GENERAL INFO

Title: 000291721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181644
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: -689.723357430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6430 -0.9505 0.1488 3.7679

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5719 -90.2073 -106.9169 3.3943 -1.0046 -0.8638

JOB |

Energies

Energy Value Units
SCF Done: -689.723360302 Eh
Zero-point correction 0.270205 Eh
Thermal correction to Energy 0.285928 Eh
Thermal correction to Enthalpy 0.286872 Eh
Thermal correction to Gibbs Free Energy 0.226033 Eh
Sum of electronic and zero-point Energies -689.453155 Eh
Sum of electronic and thermal Energies -689.437432 Eh
Sum of electronic and thermal Enthalpies -689.436488 Eh
Sum of electronic and thermal Free Energies -689.497327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6418 0.9603 0.1140 3.7680

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1318 -90.1618 -106.9424 3.3136 0.4446 0.7793

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