GENERAL INFO

Title: 000023507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16041
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: -860.146842065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3804 2.7750 -0.4884 3.6886

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5662 -90.2003 -109.4370 6.2289 6.4262 4.3645

JOB |

Energies

Energy Value Units
SCF Done: -860.146876905 Eh
Zero-point correction 0.281629 Eh
Thermal correction to Energy 0.299958 Eh
Thermal correction to Enthalpy 0.300902 Eh
Thermal correction to Gibbs Free Energy 0.232656 Eh
Sum of electronic and zero-point Energies -859.865247 Eh
Sum of electronic and thermal Energies -859.846919 Eh
Sum of electronic and thermal Enthalpies -859.845975 Eh
Sum of electronic and thermal Free Energies -859.914221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9621 -3.0342 0.7417 3.6887

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4447 -92.6058 -109.1109 -7.6517 -7.1378 2.9896

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