GENERAL INFO

Title: 000259598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N2O7
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: -1217.04900193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5573 1.8500 0.3590 3.1766

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1653 -133.9082 -137.8217 16.2444 -6.5332 -7.9641

JOB |

Energies

Energy Value Units
SCF Done: -1217.04908391 Eh
Zero-point correction 0.323517 Eh
Thermal correction to Energy 0.347419 Eh
Thermal correction to Enthalpy 0.348363 Eh
Thermal correction to Gibbs Free Energy 0.265929 Eh
Sum of electronic and zero-point Energies -1216.725566 Eh
Sum of electronic and thermal Energies -1216.701665 Eh
Sum of electronic and thermal Enthalpies -1216.700720 Eh
Sum of electronic and thermal Free Energies -1216.783155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7960 1.3979 -0.5654 3.1767

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5541 -126.2161 -142.4559 -17.1631 0.8935 2.3056

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