GENERAL INFO

Title: 000296539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13NO
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: -860.695721092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2112 1.1181 0.6151 4.4003

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4094 -106.4441 -126.8739 13.3780 -1.4047 -1.6941

JOB |

Energies

Energy Value Units
SCF Done: -860.695746787 Eh
Zero-point correction 0.263767 Eh
Thermal correction to Energy 0.279135 Eh
Thermal correction to Enthalpy 0.280079 Eh
Thermal correction to Gibbs Free Energy 0.221109 Eh
Sum of electronic and zero-point Energies -860.431980 Eh
Sum of electronic and thermal Energies -860.416612 Eh
Sum of electronic and thermal Enthalpies -860.415668 Eh
Sum of electronic and thermal Free Energies -860.474638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2371 0.8554 -0.8227 4.4002

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9236 -105.0083 -127.0760 -12.1000 0.0614 -0.0588

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