GENERAL INFO

Title: 000184969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135210
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: -857.543456647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3453 -5.7837 0.2618 8.5897

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5160 -107.4825 -109.6655 -2.3848 0.5265 0.0834

JOB |

Energies

Energy Value Units
SCF Done: -857.543468935 Eh
Zero-point correction 0.224159 Eh
Thermal correction to Energy 0.238503 Eh
Thermal correction to Enthalpy 0.239447 Eh
Thermal correction to Gibbs Free Energy 0.182411 Eh
Sum of electronic and zero-point Energies -857.319310 Eh
Sum of electronic and thermal Energies -857.304966 Eh
Sum of electronic and thermal Enthalpies -857.304022 Eh
Sum of electronic and thermal Free Energies -857.361058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4202 -5.7052 0.1283 8.5898

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5194 -107.2525 -109.6829 -2.1418 0.5876 0.1214

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