GENERAL INFO

Title: 000047313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 N 2 O 3
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: -1029.35830228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7058 0.9527 3.1819 3.3956

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1210 -151.0739 -139.5985 7.1257 1.1945 -10.7067

JOB |

Energies

Energy Value Units
SCF Done: -1029.35826441 Eh
Zero-point correction 0.299908 Eh
Thermal correction to Energy 0.321102 Eh
Thermal correction to Enthalpy 0.322046 Eh
Thermal correction to Gibbs Free Energy 0.243868 Eh
Sum of electronic and zero-point Energies -1029.058356 Eh
Sum of electronic and thermal Energies -1029.037163 Eh
Sum of electronic and thermal Enthalpies -1029.036218 Eh
Sum of electronic and thermal Free Energies -1029.114396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8397 -1.2378 3.0483 3.3955

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3559 -153.7177 -137.6224 4.0105 0.6580 9.2603

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