GENERAL INFO

Title: 000286689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185392
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: -1142.59005380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4978 1.8750 0.5581 6.7859

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8588 -131.7991 -142.9161 13.0111 3.1950 -11.6308

JOB |

Energies

Energy Value Units
SCF Done: -1142.58999852 Eh
Zero-point correction 0.311144 Eh
Thermal correction to Energy 0.332901 Eh
Thermal correction to Enthalpy 0.333846 Eh
Thermal correction to Gibbs Free Energy 0.258337 Eh
Sum of electronic and zero-point Energies -1142.278855 Eh
Sum of electronic and thermal Energies -1142.257097 Eh
Sum of electronic and thermal Enthalpies -1142.256153 Eh
Sum of electronic and thermal Free Energies -1142.331661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4647 1.1545 1.7085 6.7856

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6271 -125.0251 -150.8498 9.5978 9.8227 1.2802

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