GENERAL INFO

Title: 000010309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 N 2 O 3
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: -912.677444353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6070 -1.1903 0.1129 1.3409

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4035 -103.0338 -110.2209 -0.1188 -2.5703 0.8243

JOB |

Energies

Energy Value Units
SCF Done: -912.677447437 Eh
Zero-point correction 0.235777 Eh
Thermal correction to Energy 0.253055 Eh
Thermal correction to Enthalpy 0.253999 Eh
Thermal correction to Gibbs Free Energy 0.185870 Eh
Sum of electronic and zero-point Energies -912.441671 Eh
Sum of electronic and thermal Energies -912.424393 Eh
Sum of electronic and thermal Enthalpies -912.423448 Eh
Sum of electronic and thermal Free Energies -912.491578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5977 -1.1924 0.1388 1.3410

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2750 -103.0047 -110.3474 -0.0237 -2.1822 0.5521

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