GENERAL INFO

Title: 000006774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 11 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -708.231430098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8557 1.5295 0.0000 1.7525

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1582 -91.6033 -111.2485 -1.2174 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -708.231432781 Eh
Zero-point correction 0.225479 Eh
Thermal correction to Energy 0.237597 Eh
Thermal correction to Enthalpy 0.238542 Eh
Thermal correction to Gibbs Free Energy 0.187227 Eh
Sum of electronic and zero-point Energies -708.005954 Eh
Sum of electronic and thermal Energies -707.993835 Eh
Sum of electronic and thermal Enthalpies -707.992891 Eh
Sum of electronic and thermal Free Energies -708.044205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8579 1.5282 0.0000 1.7525

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1554 -91.5961 -111.2485 -1.2015 0.0001 0.0001

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