GENERAL INFO

Title: 000026183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17143
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: -915.470871114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9214 1.6583 -0.5313 1.9701

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6646 -110.7987 -112.0529 -3.3532 6.9978 -3.6040

JOB |

Energies

Energy Value Units
SCF Done: -915.470816559 Eh
Zero-point correction 0.298229 Eh
Thermal correction to Energy 0.317683 Eh
Thermal correction to Enthalpy 0.318627 Eh
Thermal correction to Gibbs Free Energy 0.247296 Eh
Sum of electronic and zero-point Energies -915.172587 Eh
Sum of electronic and thermal Energies -915.153134 Eh
Sum of electronic and thermal Enthalpies -915.152190 Eh
Sum of electronic and thermal Free Energies -915.223520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0423 -1.6687 -0.1004 1.9700

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7892 -109.1008 -113.2987 -7.0066 -6.6416 3.5075

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