GENERAL INFO

Title: 000198863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -1009.87219587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0892 -0.2828 1.0890 5.2121

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2510 -125.3132 -129.6442 4.0565 -19.7701 0.1838

JOB |

Energies

Energy Value Units
SCF Done: -1009.87220437 Eh
Zero-point correction 0.341642 Eh
Thermal correction to Energy 0.363924 Eh
Thermal correction to Enthalpy 0.364868 Eh
Thermal correction to Gibbs Free Energy 0.285821 Eh
Sum of electronic and zero-point Energies -1009.530562 Eh
Sum of electronic and thermal Energies -1009.508280 Eh
Sum of electronic and thermal Enthalpies -1009.507336 Eh
Sum of electronic and thermal Free Energies -1009.586384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9997 1.3911 -0.4820 5.2120

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5395 -127.6846 -125.5600 16.9450 3.0207 -1.3263

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