GENERAL INFO

Title: 000006700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 15 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: -1429.85533112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.4009 -0.0012 0.4009

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.3443 -159.4572 -189.0283 -0.0038 13.5643 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -1429.85533216 Eh
Zero-point correction 0.349990 Eh
Thermal correction to Energy 0.374218 Eh
Thermal correction to Enthalpy 0.375162 Eh
Thermal correction to Gibbs Free Energy 0.295309 Eh
Sum of electronic and zero-point Energies -1429.505342 Eh
Sum of electronic and thermal Energies -1429.481114 Eh
Sum of electronic and thermal Enthalpies -1429.480170 Eh
Sum of electronic and thermal Free Energies -1429.560023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.4008 0.0013 0.4009

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4616 -159.4676 -188.9113 0.0023 -13.5581 0.0046

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