GENERAL INFO

Title: 000282774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17N
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: -711.822079908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7258 1.9345 -0.0098 2.0663

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8422 -91.0311 -112.0272 -4.1002 0.0564 0.4303

JOB |

Energies

Energy Value Units
SCF Done: -711.822081811 Eh
Zero-point correction 0.292547 Eh
Thermal correction to Energy 0.307168 Eh
Thermal correction to Enthalpy 0.308113 Eh
Thermal correction to Gibbs Free Energy 0.250929 Eh
Sum of electronic and zero-point Energies -711.529534 Eh
Sum of electronic and thermal Energies -711.514913 Eh
Sum of electronic and thermal Enthalpies -711.513969 Eh
Sum of electronic and thermal Free Energies -711.571153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6907 1.9474 0.0093 2.0663

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8311 -91.3172 -112.0270 4.4249 0.0599 -0.4212

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