GENERAL INFO

Title: 000187969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -743.490258710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8142 -1.5106 0.6877 7.9885

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4217 -88.3979 -88.9481 5.7532 -0.0274 -0.2732

JOB |

Energies

Energy Value Units
SCF Done: -743.490231479 Eh
Zero-point correction 0.219624 Eh
Thermal correction to Energy 0.234708 Eh
Thermal correction to Enthalpy 0.235652 Eh
Thermal correction to Gibbs Free Energy 0.175106 Eh
Sum of electronic and zero-point Energies -743.270607 Eh
Sum of electronic and thermal Energies -743.255524 Eh
Sum of electronic and thermal Enthalpies -743.254579 Eh
Sum of electronic and thermal Free Energies -743.315126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8174 1.6454 0.0154 7.9887

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3057 -88.2418 -88.9698 -5.3520 -0.4076 0.0273

Report data Creative Commons License
This HTML file Creative Commons License