GENERAL INFO

Title: 000055038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 9 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: -707.036862755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7725 0.0002 0.0001 5.7725

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6375 -84.3306 -108.9083 -0.0012 -0.0005 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -707.036862753 Eh
Zero-point correction 0.202479 Eh
Thermal correction to Energy 0.214560 Eh
Thermal correction to Enthalpy 0.215504 Eh
Thermal correction to Gibbs Free Energy 0.164409 Eh
Sum of electronic and zero-point Energies -706.834384 Eh
Sum of electronic and thermal Energies -706.822303 Eh
Sum of electronic and thermal Enthalpies -706.821359 Eh
Sum of electronic and thermal Free Energies -706.872454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7725 0.0002 0.0001 5.7725

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0498 -84.3306 -108.9083 -0.0011 -0.0005 0.0001

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