GENERAL INFO

Title: 000115211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 N 1 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: -1047.95442491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0138 -5.6492 -0.3058 5.6575

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3950 -128.8148 -136.0724 15.2130 2.0476 -2.0179

JOB |

Energies

Energy Value Units
SCF Done: -1047.95443112 Eh
Zero-point correction 0.267792 Eh
Thermal correction to Energy 0.285394 Eh
Thermal correction to Enthalpy 0.286338 Eh
Thermal correction to Gibbs Free Energy 0.222324 Eh
Sum of electronic and zero-point Energies -1047.686639 Eh
Sum of electronic and thermal Energies -1047.669037 Eh
Sum of electronic and thermal Enthalpies -1047.668093 Eh
Sum of electronic and thermal Free Energies -1047.732107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0643 -5.6485 0.3136 5.6575

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8403 -128.0057 -136.0482 -15.4174 2.0356 1.8464

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