GENERAL INFO

Title: 000189018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117350
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: -915.338265336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6284 0.8250 0.0342 5.6887

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7542 -112.4017 -112.0113 -7.8677 -3.4321 -0.3863

JOB |

Energies

Energy Value Units
SCF Done: -915.338208812 Eh
Zero-point correction 0.296645 Eh
Thermal correction to Energy 0.316453 Eh
Thermal correction to Enthalpy 0.317397 Eh
Thermal correction to Gibbs Free Energy 0.244408 Eh
Sum of electronic and zero-point Energies -915.041564 Eh
Sum of electronic and thermal Energies -915.021756 Eh
Sum of electronic and thermal Enthalpies -915.020812 Eh
Sum of electronic and thermal Free Energies -915.093801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6425 0.7104 -0.1447 5.6889

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9806 -112.4054 -112.4479 6.7597 -5.5954 0.6658

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