GENERAL INFO

Title: 000129258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1100.90736170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1186 -4.4380 0.0383 4.4397

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0226 -158.1395 -138.9462 -9.9100 0.2141 0.2518

JOB |

Energies

Energy Value Units
SCF Done: -1100.90737648 Eh
Zero-point correction 0.236278 Eh
Thermal correction to Energy 0.256113 Eh
Thermal correction to Enthalpy 0.257058 Eh
Thermal correction to Gibbs Free Energy 0.187440 Eh
Sum of electronic and zero-point Energies -1100.671098 Eh
Sum of electronic and thermal Energies -1100.651263 Eh
Sum of electronic and thermal Enthalpies -1100.650319 Eh
Sum of electronic and thermal Free Energies -1100.719937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0520 -4.4394 -0.0095 4.4397

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7414 -158.7382 -138.9434 -8.5054 0.0724 0.0404

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