GENERAL INFO

Title: 000095358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 N 2 O 5
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: -1139.02764018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 9.0521 0.0822 9.0525

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.9633 -133.6668 -140.5468 0.0164 -0.4116 -0.2920

JOB |

Energies

Energy Value Units
SCF Done: -1139.02764019 Eh
Zero-point correction 0.255810 Eh
Thermal correction to Energy 0.276717 Eh
Thermal correction to Enthalpy 0.277661 Eh
Thermal correction to Gibbs Free Energy 0.201438 Eh
Sum of electronic and zero-point Energies -1138.771830 Eh
Sum of electronic and thermal Energies -1138.750924 Eh
Sum of electronic and thermal Enthalpies -1138.749979 Eh
Sum of electronic and thermal Free Energies -1138.826203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 9.0525 -0.0064 9.0525

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.9637 -132.8247 -140.5405 0.0028 -0.3699 0.0025

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