GENERAL INFO

Title: 000009181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8227
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: -708.232776639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4313 1.6690 -0.0001 1.7239

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8790 -89.7919 -111.2866 0.4869 0.0002 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -708.232774717 Eh
Zero-point correction 0.225288 Eh
Thermal correction to Energy 0.237416 Eh
Thermal correction to Enthalpy 0.238360 Eh
Thermal correction to Gibbs Free Energy 0.187031 Eh
Sum of electronic and zero-point Energies -708.007487 Eh
Sum of electronic and thermal Energies -707.995359 Eh
Sum of electronic and thermal Enthalpies -707.994415 Eh
Sum of electronic and thermal Free Energies -708.045743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4332 1.6685 0.0001 1.7239

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8815 -89.7827 -111.2866 -0.4722 0.0002 0.0006

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