GENERAL INFO

Title: 000263254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11NO3
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: -857.457579922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4607 -2.1393 -0.0014 7.7613

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3690 -106.0857 -113.3505 21.6994 0.0149 0.0158

JOB |

Energies

Energy Value Units
SCF Done: -857.457568402 Eh
Zero-point correction 0.223902 Eh
Thermal correction to Energy 0.238159 Eh
Thermal correction to Enthalpy 0.239103 Eh
Thermal correction to Gibbs Free Energy 0.182656 Eh
Sum of electronic and zero-point Energies -857.233667 Eh
Sum of electronic and thermal Energies -857.219410 Eh
Sum of electronic and thermal Enthalpies -857.218465 Eh
Sum of electronic and thermal Free Energies -857.274912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5408 1.8360 0.0014 7.7611

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7907 -104.1276 -113.3500 -21.6222 -0.0142 0.0165

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