GENERAL INFO

Title: 000048480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -952.327601840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2579 0.1112 -0.0029 0.2808

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1723 -123.9614 -129.2735 -2.3849 0.1286 -0.2902

JOB |

Energies

Energy Value Units
SCF Done: -952.327551951 Eh
Zero-point correction 0.282737 Eh
Thermal correction to Energy 0.301007 Eh
Thermal correction to Enthalpy 0.301951 Eh
Thermal correction to Gibbs Free Energy 0.234569 Eh
Sum of electronic and zero-point Energies -952.044815 Eh
Sum of electronic and thermal Energies -952.026545 Eh
Sum of electronic and thermal Enthalpies -952.025601 Eh
Sum of electronic and thermal Free Energies -952.092983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2790 0.0293 -0.0028 0.2806

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9326 -120.1223 -129.2764 -9.8857 -0.0557 -0.2393

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