GENERAL INFO

Title: 000150220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 11 N 1 O 2
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: -896.491308006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9226 -3.9802 0.0009 4.4203

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9830 -116.0234 -131.4902 6.7991 -0.0031 -0.0027

JOB |

Energies

Energy Value Units
SCF Done: -896.491334322 Eh
Zero-point correction 0.238359 Eh
Thermal correction to Energy 0.252843 Eh
Thermal correction to Enthalpy 0.253787 Eh
Thermal correction to Gibbs Free Energy 0.196772 Eh
Sum of electronic and zero-point Energies -896.252976 Eh
Sum of electronic and thermal Energies -896.238492 Eh
Sum of electronic and thermal Enthalpies -896.237548 Eh
Sum of electronic and thermal Free Energies -896.294562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9788 -3.9525 -0.0001 4.4202

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1033 -115.3293 -131.4908 -6.9095 -0.0005 -0.0002

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