GENERAL INFO

Title: 000284189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17N
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: -673.678993334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6586 -0.7321 1.2061 1.5571

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3072 -95.6667 -90.7474 4.2694 -1.3661 -2.6381

JOB |

Energies

Energy Value Units
SCF Done: -673.678998065 Eh
Zero-point correction 0.282627 Eh
Thermal correction to Energy 0.297741 Eh
Thermal correction to Enthalpy 0.298685 Eh
Thermal correction to Gibbs Free Energy 0.238369 Eh
Sum of electronic and zero-point Energies -673.396372 Eh
Sum of electronic and thermal Energies -673.381257 Eh
Sum of electronic and thermal Enthalpies -673.380313 Eh
Sum of electronic and thermal Free Energies -673.440629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4027 0.9793 -1.1420 1.5574

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0340 -93.5611 -91.2777 -2.8096 -0.2350 -3.2537

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