GENERAL INFO

Title: 000055906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 3 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: -1082.51706671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7028 -2.2335 -4.3413 6.1275

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5023 -116.9733 -131.3130 -9.9784 -13.1906 -0.1726

JOB |

Energies

Energy Value Units
SCF Done: -1082.51708602 Eh
Zero-point correction 0.286424 Eh
Thermal correction to Energy 0.308323 Eh
Thermal correction to Enthalpy 0.309267 Eh
Thermal correction to Gibbs Free Energy 0.233130 Eh
Sum of electronic and zero-point Energies -1082.230662 Eh
Sum of electronic and thermal Energies -1082.208763 Eh
Sum of electronic and thermal Enthalpies -1082.207819 Eh
Sum of electronic and thermal Free Energies -1082.283956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8115 1.7732 -4.4583 6.1276

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2567 -117.5593 -131.5563 -8.0318 12.6098 -0.5733

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