GENERAL INFO

Title: 000124521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90821
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: -1027.02571777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0267 -0.0201 5.1511 5.1512

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2616 -151.8974 -126.1791 8.8844 -0.0709 -0.1706

JOB |

Energies

Energy Value Units
SCF Done: -1027.02571993 Eh
Zero-point correction 0.269689 Eh
Thermal correction to Energy 0.289188 Eh
Thermal correction to Enthalpy 0.290132 Eh
Thermal correction to Gibbs Free Energy 0.218452 Eh
Sum of electronic and zero-point Energies -1026.756031 Eh
Sum of electronic and thermal Energies -1026.736532 Eh
Sum of electronic and thermal Enthalpies -1026.735588 Eh
Sum of electronic and thermal Free Energies -1026.807268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0048 -0.0031 -5.1511 5.1511

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0414 -148.1193 -126.4713 -15.8781 -0.0004 0.0133

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