GENERAL INFO

Title: 000201286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119636
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: -1139.10782356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7730 -1.7223 -1.7174 7.1965

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4175 -112.5448 -146.1728 24.1033 -1.8473 5.6753

JOB |

Energies

Energy Value Units
SCF Done: -1139.10780444 Eh
Zero-point correction 0.255802 Eh
Thermal correction to Energy 0.276449 Eh
Thermal correction to Enthalpy 0.277393 Eh
Thermal correction to Gibbs Free Energy 0.203383 Eh
Sum of electronic and zero-point Energies -1138.852002 Eh
Sum of electronic and thermal Energies -1138.831356 Eh
Sum of electronic and thermal Enthalpies -1138.830412 Eh
Sum of electronic and thermal Free Energies -1138.904422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7229 1.8984 -1.7291 7.1966

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6120 -114.0388 -146.1098 25.8243 2.0139 -5.4424

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