GENERAL INFO

Title: 000190659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114212
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: -1066.45327837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3647 -1.6523 -0.2813 2.8984

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4232 -114.1255 -126.9045 -7.3943 -5.8765 3.2094

JOB |

Energies

Energy Value Units
SCF Done: -1066.45319425 Eh
Zero-point correction 0.299381 Eh
Thermal correction to Energy 0.320286 Eh
Thermal correction to Enthalpy 0.321230 Eh
Thermal correction to Gibbs Free Energy 0.246421 Eh
Sum of electronic and zero-point Energies -1066.153814 Eh
Sum of electronic and thermal Energies -1066.132908 Eh
Sum of electronic and thermal Enthalpies -1066.131964 Eh
Sum of electronic and thermal Free Energies -1066.206773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4353 2.4480 -0.5877 2.8980

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1169 -122.8537 -126.5661 8.3211 0.0059 -3.9695

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