GENERAL INFO

Title: 000295994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16N2O4
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: -1142.55388050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3198 -5.6585 0.3588 5.8214

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9464 -129.9353 -150.0290 -6.4707 -3.8033 -6.5631

JOB |

Energies

Energy Value Units
SCF Done: -1142.55383786 Eh
Zero-point correction 0.312906 Eh
Thermal correction to Energy 0.333625 Eh
Thermal correction to Enthalpy 0.334569 Eh
Thermal correction to Gibbs Free Energy 0.260811 Eh
Sum of electronic and zero-point Energies -1142.240932 Eh
Sum of electronic and thermal Energies -1142.220213 Eh
Sum of electronic and thermal Enthalpies -1142.219269 Eh
Sum of electronic and thermal Free Energies -1142.293027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3505 5.2951 -0.5660 5.8209

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5179 -127.7730 -149.4619 10.0302 5.5931 -5.7655

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