GENERAL INFO

Title: 000003785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 N 2 O 4
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: -1027.23363933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4161 1.7272 -1.2807 5.8273

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7935 -128.5046 -128.5649 5.7044 -21.8309 -0.3590

JOB |

Energies

Energy Value Units
SCF Done: -1027.23361937 Eh
Zero-point correction 0.273186 Eh
Thermal correction to Energy 0.292175 Eh
Thermal correction to Enthalpy 0.293119 Eh
Thermal correction to Gibbs Free Energy 0.223032 Eh
Sum of electronic and zero-point Energies -1026.960433 Eh
Sum of electronic and thermal Energies -1026.941445 Eh
Sum of electronic and thermal Enthalpies -1026.940500 Eh
Sum of electronic and thermal Free Energies -1027.010587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3479 1.9522 1.2434 5.8273

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7047 -129.0085 -128.7670 -5.5031 -21.3860 -0.4762

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