GENERAL INFO

Title: 000029873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22155
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: -915.472096774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9110 1.5147 0.6846 1.8956

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9373 -110.1990 -112.9242 -4.6339 -5.5646 3.2952

JOB |

Energies

Energy Value Units
SCF Done: -915.472046117 Eh
Zero-point correction 0.297895 Eh
Thermal correction to Energy 0.318183 Eh
Thermal correction to Enthalpy 0.319127 Eh
Thermal correction to Gibbs Free Energy 0.245983 Eh
Sum of electronic and zero-point Energies -915.174151 Eh
Sum of electronic and thermal Energies -915.153863 Eh
Sum of electronic and thermal Enthalpies -915.152919 Eh
Sum of electronic and thermal Free Energies -915.226063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0515 -1.5764 -0.0579 1.8958

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4262 -107.6473 -114.5243 8.8164 4.4845 2.1158

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