GENERAL INFO

Title: 000171625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 1 O 4
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: -933.885882927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3646 -2.8066 -1.3668 4.5897

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8970 -103.9195 -113.9704 -1.5829 5.3920 -0.6552

JOB |

Energies

Energy Value Units
SCF Done: -933.885869602 Eh
Zero-point correction 0.248952 Eh
Thermal correction to Energy 0.266799 Eh
Thermal correction to Enthalpy 0.267743 Eh
Thermal correction to Gibbs Free Energy 0.198853 Eh
Sum of electronic and zero-point Energies -933.636918 Eh
Sum of electronic and thermal Energies -933.619070 Eh
Sum of electronic and thermal Enthalpies -933.618126 Eh
Sum of electronic and thermal Free Energies -933.687016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4562 -2.8455 1.0108 4.5895

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8064 -104.6235 -113.2846 1.4546 4.1259 1.3120

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