GENERAL INFO

Title: 000129266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 23 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: -1048.28890606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5100 -0.7646 1.1330 1.4589

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8839 -127.1024 -129.6772 -12.5499 -12.4918 0.1454

JOB |

Energies

Energy Value Units
SCF Done: -1048.28884595 Eh
Zero-point correction 0.357532 Eh
Thermal correction to Energy 0.382080 Eh
Thermal correction to Enthalpy 0.383024 Eh
Thermal correction to Gibbs Free Energy 0.301804 Eh
Sum of electronic and zero-point Energies -1047.931314 Eh
Sum of electronic and thermal Energies -1047.906766 Eh
Sum of electronic and thermal Enthalpies -1047.905821 Eh
Sum of electronic and thermal Free Energies -1047.987042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7461 0.4643 1.1643 1.4587

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6288 -118.0995 -130.8866 -15.1985 10.2649 -2.3296

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