GENERAL INFO

Title: 000150009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -784.371851024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7421 -1.7731 0.0000 2.4857

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5765 -100.5733 -122.1546 -5.3417 -0.0002 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -784.371828390 Eh
Zero-point correction 0.238860 Eh
Thermal correction to Energy 0.251655 Eh
Thermal correction to Enthalpy 0.252599 Eh
Thermal correction to Gibbs Free Energy 0.200029 Eh
Sum of electronic and zero-point Energies -784.132968 Eh
Sum of electronic and thermal Energies -784.120174 Eh
Sum of electronic and thermal Enthalpies -784.119229 Eh
Sum of electronic and thermal Free Energies -784.171800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7100 1.8041 0.0000 2.4857

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3583 -100.7730 -122.1547 5.2202 0.0002 0.0003

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