GENERAL INFO

Title: 000249676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153158
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: -857.578992455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6033 -8.8468 -0.0112 8.9910

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0926 -115.9880 -113.0006 7.5622 0.0061 -0.0087

JOB |

Energies

Energy Value Units
SCF Done: -857.578992434 Eh
Zero-point correction 0.223811 Eh
Thermal correction to Energy 0.238521 Eh
Thermal correction to Enthalpy 0.239465 Eh
Thermal correction to Gibbs Free Energy 0.181426 Eh
Sum of electronic and zero-point Energies -857.355182 Eh
Sum of electronic and thermal Energies -857.340472 Eh
Sum of electronic and thermal Enthalpies -857.339528 Eh
Sum of electronic and thermal Free Energies -857.397566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6520 -8.8379 -0.0001 8.9910

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4128 -115.7423 -113.0006 6.3025 0.0003 -0.0004

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