GENERAL INFO

Title: 000112785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1067.48182459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2274 -0.1978 -1.0108 1.0548

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6886 -137.4273 -141.6368 11.2939 -11.9777 -4.9523

JOB |

Energies

Energy Value Units
SCF Done: -1067.48183134 Eh
Zero-point correction 0.307857 Eh
Thermal correction to Energy 0.328833 Eh
Thermal correction to Enthalpy 0.329778 Eh
Thermal correction to Gibbs Free Energy 0.255404 Eh
Sum of electronic and zero-point Energies -1067.173975 Eh
Sum of electronic and thermal Energies -1067.152998 Eh
Sum of electronic and thermal Enthalpies -1067.152054 Eh
Sum of electronic and thermal Free Energies -1067.226427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2470 0.0628 -1.0241 1.0553

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9166 -136.5995 -143.3664 12.8448 10.0568 3.8183

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