GENERAL INFO

Title: 000106570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84421
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: -915.323438632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8215 -0.1877 0.0474 5.8248

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0513 -94.7981 -110.9487 8.3772 3.7552 -2.3686

JOB |

Energies

Energy Value Units
SCF Done: -915.323435785 Eh
Zero-point correction 0.299195 Eh
Thermal correction to Energy 0.317656 Eh
Thermal correction to Enthalpy 0.318600 Eh
Thermal correction to Gibbs Free Energy 0.252069 Eh
Sum of electronic and zero-point Energies -915.024241 Eh
Sum of electronic and thermal Energies -915.005780 Eh
Sum of electronic and thermal Enthalpies -915.004835 Eh
Sum of electronic and thermal Free Energies -915.071367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8033 0.4531 -0.1985 5.8244

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2724 -94.0992 -110.8261 5.4913 -1.4747 1.6893

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