GENERAL INFO

Title: 000112237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1066.55922434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9343 -0.3997 -0.0776 1.0192

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7936 -151.2250 -138.2947 -4.7162 0.9889 -0.1390

JOB |

Energies

Energy Value Units
SCF Done: -1066.55933552 Eh
Zero-point correction 0.300011 Eh
Thermal correction to Energy 0.319275 Eh
Thermal correction to Enthalpy 0.320219 Eh
Thermal correction to Gibbs Free Energy 0.253658 Eh
Sum of electronic and zero-point Energies -1066.259324 Eh
Sum of electronic and thermal Energies -1066.240061 Eh
Sum of electronic and thermal Enthalpies -1066.239116 Eh
Sum of electronic and thermal Free Energies -1066.305677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9660 -0.3158 0.0716 1.0188

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6803 -151.5551 -138.2831 -1.0604 1.2934 0.0152

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