GENERAL INFO

Title: 000144421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 3 O 5
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: -1085.15771583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3027 2.7366 -2.6635 4.0349

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8233 -133.0542 -141.5690 -4.3191 9.4390 -8.3298

JOB |

Energies

Energy Value Units
SCF Done: -1085.15765178 Eh
Zero-point correction 0.347702 Eh
Thermal correction to Energy 0.370832 Eh
Thermal correction to Enthalpy 0.371776 Eh
Thermal correction to Gibbs Free Energy 0.290895 Eh
Sum of electronic and zero-point Energies -1084.809950 Eh
Sum of electronic and thermal Energies -1084.786820 Eh
Sum of electronic and thermal Enthalpies -1084.785876 Eh
Sum of electronic and thermal Free Energies -1084.866757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5589 2.4336 2.8158 4.0351

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6087 -133.8613 -139.8770 5.3468 9.5216 9.5342

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