GENERAL INFO

Title: 000271599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H11N
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: -708.226863619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0741 1.8288 0.0000 3.5770

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2570 -90.6490 -111.1666 -11.4233 -0.0005 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -708.226856579 Eh
Zero-point correction 0.225508 Eh
Thermal correction to Energy 0.237675 Eh
Thermal correction to Enthalpy 0.238619 Eh
Thermal correction to Gibbs Free Energy 0.187134 Eh
Sum of electronic and zero-point Energies -708.001349 Eh
Sum of electronic and thermal Energies -707.989181 Eh
Sum of electronic and thermal Enthalpies -707.988237 Eh
Sum of electronic and thermal Free Energies -708.039723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0687 1.8379 0.0000 3.5770

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2126 -90.7033 -111.1665 11.4531 -0.0003 -0.0001

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