GENERAL INFO

Title: 000270578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H11NO
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: -783.368936339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9546 -2.2541 -0.0644 4.5524

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9032 -96.9033 -116.5974 3.9559 -0.0582 0.4674

JOB |

Energies

Energy Value Units
SCF Done: -783.368938378 Eh
Zero-point correction 0.228346 Eh
Thermal correction to Energy 0.241172 Eh
Thermal correction to Enthalpy 0.242116 Eh
Thermal correction to Gibbs Free Energy 0.189436 Eh
Sum of electronic and zero-point Energies -783.140593 Eh
Sum of electronic and thermal Energies -783.127766 Eh
Sum of electronic and thermal Enthalpies -783.126822 Eh
Sum of electronic and thermal Free Energies -783.179502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9483 -2.2660 0.0042 4.5524

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9166 -97.1382 -116.6093 -4.1479 0.0042 -0.0050

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