GENERAL INFO

Title: 000124478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 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: -952.051994810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6937 1.7777 -0.0006 1.9082

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7683 -97.2869 -124.7205 -5.7681 1.9174 1.1190

JOB |

Energies

Energy Value Units
SCF Done: -952.051995073 Eh
Zero-point correction 0.269690 Eh
Thermal correction to Energy 0.286916 Eh
Thermal correction to Enthalpy 0.287860 Eh
Thermal correction to Gibbs Free Energy 0.223044 Eh
Sum of electronic and zero-point Energies -951.782305 Eh
Sum of electronic and thermal Energies -951.765079 Eh
Sum of electronic and thermal Enthalpies -951.764135 Eh
Sum of electronic and thermal Free Energies -951.828951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7816 -1.7405 -0.0384 1.9083

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0658 -96.4918 -124.8316 -4.0739 -2.0388 -0.7662

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