GENERAL INFO

Title: 000153939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1028.36071205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5189 1.8162 2.2210 3.2464

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3172 -125.1025 -125.6432 -12.9566 -10.9872 -0.0463

JOB |

Energies

Energy Value Units
SCF Done: -1028.36069716 Eh
Zero-point correction 0.294062 Eh
Thermal correction to Energy 0.312988 Eh
Thermal correction to Enthalpy 0.313932 Eh
Thermal correction to Gibbs Free Energy 0.244931 Eh
Sum of electronic and zero-point Energies -1028.066635 Eh
Sum of electronic and thermal Energies -1028.047709 Eh
Sum of electronic and thermal Enthalpies -1028.046765 Eh
Sum of electronic and thermal Free Energies -1028.115766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5402 0.6847 2.7746 3.2464

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0686 -125.4143 -125.2443 1.0146 16.6020 -0.2197

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