GENERAL INFO

Title: 000298088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H25N3O4
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: -1012.36703388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4555 -0.2312 1.0262 5.5560

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5479 -153.6283 -127.0857 -8.9440 0.2259 10.1173

JOB |

Energies

Energy Value Units
SCF Done: -1012.36692713 Eh
Zero-point correction 0.390358 Eh
Thermal correction to Energy 0.412639 Eh
Thermal correction to Enthalpy 0.413583 Eh
Thermal correction to Gibbs Free Energy 0.336832 Eh
Sum of electronic and zero-point Energies -1011.976569 Eh
Sum of electronic and thermal Energies -1011.954288 Eh
Sum of electronic and thermal Enthalpies -1011.953344 Eh
Sum of electronic and thermal Free Energies -1012.030095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4428 -0.4372 1.0254 5.5558

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6198 -158.7829 -123.6439 -1.1664 1.8502 0.0275

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