GENERAL INFO

Title: 000246821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2O4
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: -1027.12876904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2834 -2.3002 -2.3414 3.2944

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1127 -132.0630 -126.0587 -4.9238 10.9723 1.6402

JOB |

Energies

Energy Value Units
SCF Done: -1027.12876020 Eh
Zero-point correction 0.271100 Eh
Thermal correction to Energy 0.289342 Eh
Thermal correction to Enthalpy 0.290287 Eh
Thermal correction to Gibbs Free Energy 0.223193 Eh
Sum of electronic and zero-point Energies -1026.857660 Eh
Sum of electronic and thermal Energies -1026.839418 Eh
Sum of electronic and thermal Enthalpies -1026.838474 Eh
Sum of electronic and thermal Free Energies -1026.905567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0660 2.9337 -1.4973 3.2943

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6597 -126.0539 -131.5382 -4.3057 -10.4180 -0.5441

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