GENERAL INFO

Title: 000192294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 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: -1104.56581689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4842 -0.3150 1.0389 1.1887

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8387 -146.3019 -137.1748 1.9860 1.1256 -5.9448

JOB |

Energies

Energy Value Units
SCF Done: -1104.56577145 Eh
Zero-point correction 0.307494 Eh
Thermal correction to Energy 0.327191 Eh
Thermal correction to Enthalpy 0.328135 Eh
Thermal correction to Gibbs Free Energy 0.256171 Eh
Sum of electronic and zero-point Energies -1104.258277 Eh
Sum of electronic and thermal Energies -1104.238580 Eh
Sum of electronic and thermal Enthalpies -1104.237636 Eh
Sum of electronic and thermal Free Energies -1104.309600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4704 -0.5120 -0.9643 1.1888

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9685 -143.8641 -139.4959 -2.2215 1.7360 7.0050

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