GENERAL INFO

Title: 000082492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 N 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -710.981789095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4186 0.4915 0.8148 6.4888

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.7146 -78.6203 -108.4256 1.8235 5.5107 -2.5403

JOB |

Energies

Energy Value Units
SCF Done: -710.981791219 Eh
Zero-point correction 0.282404 Eh
Thermal correction to Energy 0.296841 Eh
Thermal correction to Enthalpy 0.297785 Eh
Thermal correction to Gibbs Free Energy 0.238605 Eh
Sum of electronic and zero-point Energies -710.699387 Eh
Sum of electronic and thermal Energies -710.684950 Eh
Sum of electronic and thermal Enthalpies -710.684006 Eh
Sum of electronic and thermal Free Energies -710.743186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5945 -0.4712 -0.8380 6.6642

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.1712 -78.4601 -108.6485 -1.3105 -5.3160 -1.1104

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