GENERAL INFO

Title: 000126458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65425
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: -915.475376867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2472 3.9913 -0.9122 4.2799

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0747 -108.1090 -112.6751 7.1310 -2.9392 -0.2900

JOB |

Energies

Energy Value Units
SCF Done: -915.475381372 Eh
Zero-point correction 0.298417 Eh
Thermal correction to Energy 0.317943 Eh
Thermal correction to Enthalpy 0.318887 Eh
Thermal correction to Gibbs Free Energy 0.248994 Eh
Sum of electronic and zero-point Energies -915.176965 Eh
Sum of electronic and thermal Energies -915.157439 Eh
Sum of electronic and thermal Enthalpies -915.156495 Eh
Sum of electronic and thermal Free Energies -915.226388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2437 3.9846 0.9455 4.2799

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4270 -108.5119 -112.6760 -7.7633 -3.0672 0.2357

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