GENERAL INFO

Title: 000233936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N2O4
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: -1066.52206097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.7691 0.0004 2.7691

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3713 -125.4384 -137.5738 0.0000 0.0017 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1066.52206097 Eh
Zero-point correction 0.300591 Eh
Thermal correction to Energy 0.321804 Eh
Thermal correction to Enthalpy 0.322749 Eh
Thermal correction to Gibbs Free Energy 0.248352 Eh
Sum of electronic and zero-point Energies -1066.221470 Eh
Sum of electronic and thermal Energies -1066.200257 Eh
Sum of electronic and thermal Enthalpies -1066.199312 Eh
Sum of electronic and thermal Free Energies -1066.273709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.7691 -0.0004 2.7691

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3712 -124.9030 -137.5738 0.0001 0.0017 -0.0008

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