GENERAL INFO

Title: 000130845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75463
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: -915.296890466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1178 -0.9891 -1.5914 2.8278

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0499 -107.7308 -114.8544 -12.0334 1.2957 15.6018

JOB |

Energies

Energy Value Units
SCF Done: -915.296872022 Eh
Zero-point correction 0.297095 Eh
Thermal correction to Energy 0.316269 Eh
Thermal correction to Enthalpy 0.317213 Eh
Thermal correction to Gibbs Free Energy 0.245948 Eh
Sum of electronic and zero-point Energies -914.999777 Eh
Sum of electronic and thermal Energies -914.980603 Eh
Sum of electronic and thermal Enthalpies -914.979659 Eh
Sum of electronic and thermal Free Energies -915.050924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6594 1.6273 -1.6108 2.8278

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8065 -98.8407 -115.9358 -13.2374 -6.3545 -14.2993

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