GENERAL INFO

Title: 000076465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 2 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: -915.348197801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -6.9824 -0.0035 6.9824

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.2312 -114.0388 -108.8841 -0.0099 16.8721 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -915.348195871 Eh
Zero-point correction 0.298719 Eh
Thermal correction to Energy 0.317416 Eh
Thermal correction to Enthalpy 0.318361 Eh
Thermal correction to Gibbs Free Energy 0.250402 Eh
Sum of electronic and zero-point Energies -915.049477 Eh
Sum of electronic and thermal Energies -915.030779 Eh
Sum of electronic and thermal Enthalpies -915.029835 Eh
Sum of electronic and thermal Free Energies -915.097794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 6.9824 -0.0003 6.9824

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.1352 -114.6921 -108.9801 0.0004 -17.1299 -0.0001

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