GENERAL INFO

Title: 000277504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N2O4
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: -1028.23590590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1488 5.0530 -0.5728 5.9813

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3300 -129.5658 -113.8192 13.9240 -1.7040 10.1118

JOB |

Energies

Energy Value Units
SCF Done: -1028.23587171 Eh
Zero-point correction 0.290262 Eh
Thermal correction to Energy 0.311197 Eh
Thermal correction to Enthalpy 0.312142 Eh
Thermal correction to Gibbs Free Energy 0.237875 Eh
Sum of electronic and zero-point Energies -1027.945609 Eh
Sum of electronic and thermal Energies -1027.924674 Eh
Sum of electronic and thermal Enthalpies -1027.923730 Eh
Sum of electronic and thermal Free Energies -1027.997997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2091 -2.3038 3.5698 5.9806

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4668 -108.9262 -127.1393 -4.7316 8.8254 2.4746

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