GENERAL INFO

Title: 000080893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 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: -986.766954671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1382 0.9548 0.3124 1.0141

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0494 -115.6497 -133.3965 5.6358 -5.5073 7.4585

JOB |

Energies

Energy Value Units
SCF Done: -986.766933081 Eh
Zero-point correction 0.218949 Eh
Thermal correction to Energy 0.236569 Eh
Thermal correction to Enthalpy 0.237513 Eh
Thermal correction to Gibbs Free Energy 0.172299 Eh
Sum of electronic and zero-point Energies -986.547984 Eh
Sum of electronic and thermal Energies -986.530364 Eh
Sum of electronic and thermal Enthalpies -986.529420 Eh
Sum of electronic and thermal Free Energies -986.594634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1082 -1.0080 0.0226 1.0141

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4879 -113.1495 -135.4288 3.1076 8.8156 -1.2507

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