GENERAL INFO

Title: 000291212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N2O3
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: -1029.31514993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9350 4.8567 -2.9028 5.9799

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1364 -135.9494 -134.0617 19.5800 6.4094 -3.3881

JOB |

Energies

Energy Value Units
SCF Done: -1029.31510900 Eh
Zero-point correction 0.302847 Eh
Thermal correction to Energy 0.321890 Eh
Thermal correction to Enthalpy 0.322835 Eh
Thermal correction to Gibbs Free Energy 0.254767 Eh
Sum of electronic and zero-point Energies -1029.012262 Eh
Sum of electronic and thermal Energies -1028.993219 Eh
Sum of electronic and thermal Enthalpies -1028.992274 Eh
Sum of electronic and thermal Free Energies -1029.060342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8982 5.1782 -2.3116 5.9800

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9777 -135.8023 -135.4942 17.7224 7.9645 -4.7043

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