GENERAL INFO

Title: 000294440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N2O4
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: -915.410442663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6601 0.4867 -6.1178 6.6889

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5298 -117.6455 -126.5534 10.9004 2.5102 -1.5478

JOB |

Energies

Energy Value Units
SCF Done: -915.410423579 Eh
Zero-point correction 0.297019 Eh
Thermal correction to Energy 0.316244 Eh
Thermal correction to Enthalpy 0.317188 Eh
Thermal correction to Gibbs Free Energy 0.247709 Eh
Sum of electronic and zero-point Energies -915.113404 Eh
Sum of electronic and thermal Energies -915.094180 Eh
Sum of electronic and thermal Enthalpies -915.093236 Eh
Sum of electronic and thermal Free Energies -915.162714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5086 -6.1532 0.7684 6.6892

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3547 -121.9442 -118.9785 -4.0552 -8.6720 -1.7432

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