GENERAL INFO

Title: 000089836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -860.099435203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8468 -1.2337 -2.6358 3.4467

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9010 -100.7821 -113.8923 -4.8130 0.7378 -6.7683

JOB |

Energies

Energy Value Units
SCF Done: -860.099373618 Eh
Zero-point correction 0.282672 Eh
Thermal correction to Energy 0.300447 Eh
Thermal correction to Enthalpy 0.301391 Eh
Thermal correction to Gibbs Free Energy 0.236004 Eh
Sum of electronic and zero-point Energies -859.816701 Eh
Sum of electronic and thermal Energies -859.798927 Eh
Sum of electronic and thermal Enthalpies -859.797983 Eh
Sum of electronic and thermal Free Energies -859.863370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8097 -2.0135 2.1327 3.4464

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2127 -106.7660 -108.6781 2.2449 4.1443 9.1541

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