GENERAL INFO

Title: 000281010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2O2
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: -761.573818722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7363 -0.1169 -0.0547 2.7394

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5830 -105.9008 -96.1378 9.2573 1.6522 1.9208

JOB |

Energies

Energy Value Units
SCF Done: -761.573821205 Eh
Zero-point correction 0.223682 Eh
Thermal correction to Energy 0.238643 Eh
Thermal correction to Enthalpy 0.239587 Eh
Thermal correction to Gibbs Free Energy 0.180209 Eh
Sum of electronic and zero-point Energies -761.350139 Eh
Sum of electronic and thermal Energies -761.335178 Eh
Sum of electronic and thermal Enthalpies -761.334234 Eh
Sum of electronic and thermal Free Energies -761.393612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7361 0.1154 0.0702 2.7394

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6610 -107.3519 -96.2342 7.2306 1.4022 1.2637

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