GENERAL INFO

Title: 000038698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24773
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: -915.338223847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0533 2.2535 1.9268 4.2560

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7466 -111.7942 -108.7445 -10.1138 -9.9202 4.4484

JOB |

Energies

Energy Value Units
SCF Done: -915.338253171 Eh
Zero-point correction 0.298522 Eh
Thermal correction to Energy 0.317295 Eh
Thermal correction to Enthalpy 0.318239 Eh
Thermal correction to Gibbs Free Energy 0.249129 Eh
Sum of electronic and zero-point Energies -915.039731 Eh
Sum of electronic and thermal Energies -915.020958 Eh
Sum of electronic and thermal Enthalpies -915.020014 Eh
Sum of electronic and thermal Free Energies -915.089124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2005 -1.1757 2.5461 4.2554

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9048 -115.2276 -104.3867 -2.6412 14.4652 -0.2006

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