GENERAL INFO

Title: 000132584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -820.765548003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0479 -1.2914 1.8986 6.4691

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9449 -88.4700 -105.5082 -11.6350 -1.5523 4.3956

JOB |

Energies

Energy Value Units
SCF Done: -820.765570901 Eh
Zero-point correction 0.248633 Eh
Thermal correction to Energy 0.267351 Eh
Thermal correction to Enthalpy 0.268296 Eh
Thermal correction to Gibbs Free Energy 0.199229 Eh
Sum of electronic and zero-point Energies -820.516938 Eh
Sum of electronic and thermal Energies -820.498219 Eh
Sum of electronic and thermal Enthalpies -820.497275 Eh
Sum of electronic and thermal Free Energies -820.566342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9188 2.2838 1.2640 6.4688

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5917 -94.6751 -100.8918 -11.8469 6.0322 -8.3085

Report data Creative Commons License
This HTML file Creative Commons License