GENERAL INFO

Title: 000209162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 3 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: -1049.25818066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0783 -1.9711 0.9662 2.4457

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6939 -136.4428 -127.4290 -9.8299 14.8762 -1.1077

JOB |

Energies

Energy Value Units
SCF Done: -1049.25822763 Eh
Zero-point correction 0.372525 Eh
Thermal correction to Energy 0.396544 Eh
Thermal correction to Enthalpy 0.397488 Eh
Thermal correction to Gibbs Free Energy 0.312374 Eh
Sum of electronic and zero-point Energies -1048.885703 Eh
Sum of electronic and thermal Energies -1048.861684 Eh
Sum of electronic and thermal Enthalpies -1048.860740 Eh
Sum of electronic and thermal Free Energies -1048.945854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3622 -1.7188 -1.0822 2.4457

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3026 -132.2513 -127.9284 16.5233 14.0138 2.9516

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