GENERAL INFO

Title: 000044401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28788
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: -1066.34645073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8129 7.1396 0.7644 9.2384

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6266 -126.5151 -135.4666 25.7789 3.6527 2.9972

JOB |

Energies

Energy Value Units
SCF Done: -1066.34644062 Eh
Zero-point correction 0.297234 Eh
Thermal correction to Energy 0.317932 Eh
Thermal correction to Enthalpy 0.318876 Eh
Thermal correction to Gibbs Free Energy 0.245139 Eh
Sum of electronic and zero-point Energies -1066.049207 Eh
Sum of electronic and thermal Energies -1066.028509 Eh
Sum of electronic and thermal Enthalpies -1066.027564 Eh
Sum of electronic and thermal Free Energies -1066.101302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7643 7.1813 -0.7414 9.2384

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9162 -127.9446 -135.2301 -25.3243 3.6169 -3.6140

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