GENERAL INFO

Title: 000026415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -915.823705384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.1157 0.0859 0.5455 19.1237

Quadrupole moment

XX YY ZZ XY XZ YZ
34.7576 -102.9820 -106.6363 21.2187 -0.3103 0.5985

JOB |

Energies

Energy Value Units
SCF Done: -915.823731033 Eh
Zero-point correction 0.311503 Eh
Thermal correction to Energy 0.331299 Eh
Thermal correction to Enthalpy 0.332243 Eh
Thermal correction to Gibbs Free Energy 0.261981 Eh
Sum of electronic and zero-point Energies -915.512228 Eh
Sum of electronic and thermal Energies -915.492432 Eh
Sum of electronic and thermal Enthalpies -915.491488 Eh
Sum of electronic and thermal Free Energies -915.561750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.6128 -0.0681 0.0921 18.6131

Quadrupole moment

XX YY ZZ XY XZ YZ
31.0211 -103.0397 -106.8534 21.0577 0.5954 -0.5036

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