GENERAL INFO

Title: 000084572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 1 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: -857.728424326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9301 2.8880 0.9494 10.3850

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5712 -97.6875 -105.8464 -26.7177 -0.9819 4.3198

JOB |

Energies

Energy Value Units
SCF Done: -857.728404772 Eh
Zero-point correction 0.235798 Eh
Thermal correction to Energy 0.253169 Eh
Thermal correction to Enthalpy 0.254114 Eh
Thermal correction to Gibbs Free Energy 0.189515 Eh
Sum of electronic and zero-point Energies -857.492607 Eh
Sum of electronic and thermal Energies -857.475235 Eh
Sum of electronic and thermal Enthalpies -857.474291 Eh
Sum of electronic and thermal Free Energies -857.538890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0146 2.6543 0.7131 10.3849

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7365 -95.2798 -106.3829 -26.4670 5.4552 3.1684

Report data Creative Commons License
This HTML file Creative Commons License