GENERAL INFO

Title: 000232193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2O3
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: -915.185061484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3682 -1.7090 -4.2005 8.6519

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0759 -112.7284 -106.9145 -2.8023 -11.4826 -4.8081

JOB |

Energies

Energy Value Units
SCF Done: -915.184997471 Eh
Zero-point correction 0.281670 Eh
Thermal correction to Energy 0.300877 Eh
Thermal correction to Enthalpy 0.301821 Eh
Thermal correction to Gibbs Free Energy 0.233607 Eh
Sum of electronic and zero-point Energies -914.903328 Eh
Sum of electronic and thermal Energies -914.884121 Eh
Sum of electronic and thermal Enthalpies -914.883177 Eh
Sum of electronic and thermal Free Energies -914.951390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5553 -2.2858 -3.5418 8.6517

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9807 -104.1659 -115.7978 7.0244 9.6963 1.5053

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