GENERAL INFO

Title: 000268598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164303
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: -711.826195446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6684 1.7569 0.0386 3.1951

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5511 -90.6606 -112.3748 -2.8815 -0.2056 0.1995

JOB |

Energies

Energy Value Units
SCF Done: -711.826212041 Eh
Zero-point correction 0.292953 Eh
Thermal correction to Energy 0.307242 Eh
Thermal correction to Enthalpy 0.308187 Eh
Thermal correction to Gibbs Free Energy 0.252502 Eh
Sum of electronic and zero-point Energies -711.533259 Eh
Sum of electronic and thermal Energies -711.518970 Eh
Sum of electronic and thermal Enthalpies -711.518025 Eh
Sum of electronic and thermal Free Energies -711.573710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6137 1.8371 -0.0377 3.1950

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5407 -90.3441 -112.3750 2.5435 -0.2251 -0.1501

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