GENERAL INFO

Title: 000294416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H11NO2
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: -896.557826981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0623 0.0019 -1.0701 1.0719

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7375 -134.9919 -109.9362 0.0126 -5.9259 -0.0386

JOB |

Energies

Energy Value Units
SCF Done: -896.557825579 Eh
Zero-point correction 0.237302 Eh
Thermal correction to Energy 0.252909 Eh
Thermal correction to Enthalpy 0.253853 Eh
Thermal correction to Gibbs Free Energy 0.192492 Eh
Sum of electronic and zero-point Energies -896.320524 Eh
Sum of electronic and thermal Energies -896.304917 Eh
Sum of electronic and thermal Enthalpies -896.303973 Eh
Sum of electronic and thermal Free Energies -896.365333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0697 -0.0012 1.0696 1.0719

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6592 -134.9919 -109.9479 0.0077 -5.6947 -0.0330

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