GENERAL INFO

Title: 000293041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13NO
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: -784.554164985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9662 0.0964 -0.0052 0.9710

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5529 -99.6380 -115.4731 -4.9517 -0.1279 -0.2345

JOB |

Energies

Energy Value Units
SCF Done: -784.554173028 Eh
Zero-point correction 0.251588 Eh
Thermal correction to Energy 0.265871 Eh
Thermal correction to Enthalpy 0.266815 Eh
Thermal correction to Gibbs Free Energy 0.209633 Eh
Sum of electronic and zero-point Energies -784.302585 Eh
Sum of electronic and thermal Energies -784.288302 Eh
Sum of electronic and thermal Enthalpies -784.287358 Eh
Sum of electronic and thermal Free Energies -784.344540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9644 0.1119 -0.0013 0.9709

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6360 -99.7836 -115.4776 4.6243 -0.0015 0.0294

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